GENERAL INFO

Title: /vacuum/complexes pme3rush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 13 P 1 Ru 1 S 4
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2151.33536118 Eh
Zero-point correction 0.155082 Eh
Thermal correction to Energy 0.172116 Eh
Thermal correction to Enthalpy 0.173060 Eh
Thermal correction to Gibbs Free Energy 0.110995 Eh
Sum of electronic and zero-point Energies -2151.180279 Eh
Sum of electronic and thermal Energies -2151.163245 Eh
Sum of electronic and thermal Enthalpies -2151.162301 Eh
Sum of electronic and thermal Free Energies -2151.224366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3257 0.6070 0.2548 8.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5740 -109.7111 -112.0905 2.8631 4.3323 -0.1717

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