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DHf: -176.0 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dipole: 0.1 Debye, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
I.P.: 4.9 eV, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Ru(C4H4N2COO)2(H2O)2 I=4.949 IR=PW91D D=0.121 DR=PW91D H=-176 HR=PW91D Ru 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 O 2.12872571 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 N 2.05373352 +1 78.3757402 +1 0.0000000 +0 1 2 0 0.0000 O 2.20223279 +1 65.6728906 +1 -106.1772710 +1 1 2 3 0.0000 N 2.05373220 +1 101.5884435 +1 -74.0808894 +1 1 2 4 0.0000 O 2.20295524 +1 114.3035014 +1 -105.9268581 +1 1 2 5 0.0000 O 3.56696194 +1 90.5332461 +1 175.6989957 +1 5 1 2 0.0000 C 1.36917035 +1 115.4409545 +1 7.7443487 +1 3 1 2 0.0000 C 1.40716654 +1 121.1158968 +1 173.8484664 +1 8 3 1 0.0000 N 1.36061266 +1 121.0780248 +1 0.4364610 +1 9 8 3 0.0000 C 1.35779410 +1 117.6236386 +1 -0.1291883 +1 10 9 8 0.0000 C 1.36213887 +1 126.2620464 +1 173.7302732 +1 3 1 8 0.0000 C 1.30500490 +1 116.3182756 +1 -8.0733305 +1 2 1 3 0.0000 N 2.81762100 +1 173.0366135 +1 -33.8175940 +1 5 1 7 0.0000 C 1.36920952 +1 115.3841942 +1 173.0080012 +1 5 1 2 0.0000 C 1.36213002 +1 126.4901010 +1 -175.4708385 +1 5 1 15 0.0000 C 1.36044340 +1 59.0594956 +1 32.8062460 +1 14 5 1 0.0000 C 1.35794275 +1 58.5481376 +1 -179.8803270 +1 14 5 17 0.0000 C 1.21333665 +1 19.2411646 +1 2.5744077 +1 7 5 1 0.0000 O 1.30493920 +1 125.0527791 +1 175.4996509 +1 19 7 5 0.0000 O 1.21332776 +1 125.0446773 +1 -175.9264114 +1 13 2 1 0.0000 H 1.10166965 +1 121.0428595 +1 -179.9346137 +1 9 8 10 0.0000 H 1.09839932 +1 116.7847167 +1 179.9675331 +1 11 10 9 0.0000 H 1.10308649 +1 116.1550406 +1 6.7443571 +1 12 3 1 0.0000 H 1.02917620 +1 103.5190287 +1 -174.4891727 +1 6 1 2 0.0000 H 0.98709430 +1 106.6132988 +1 -109.5643382 +1 6 1 25 0.0000 H 1.02923638 +1 103.5168548 +1 -5.4928611 +1 4 1 2 0.0000 H 0.98736432 +1 106.5757497 +1 109.5281786 +1 4 1 27 0.0000 H 1.10305024 +1 116.1533798 +1 -4.9794527 +1 16 5 1 0.0000 H 1.10171800 +1 117.8906726 +1 -179.7811670 +1 17 14 5 0.0000 H 1.09840874 +1 116.7625030 +1 -179.9103512 +1 18 14 5 0.0000