GENERAL INFO

Title: /vacuum/complexes shcro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 Cr 1 O 3 S 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.627921496 Eh
Zero-point correction 0.019083 Eh
Thermal correction to Energy 0.025292 Eh
Thermal correction to Enthalpy 0.026236 Eh
Thermal correction to Gibbs Free Energy -0.011559 Eh
Sum of electronic and zero-point Energies -711.608839 Eh
Sum of electronic and thermal Energies -711.602629 Eh
Sum of electronic and thermal Enthalpies -711.601685 Eh
Sum of electronic and thermal Free Energies -711.639481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3889 -0.8002 0.0001 1.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5568 -53.8392 -57.2687 2.5482 -0.0013 0.0006

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