GENERAL INFO

Title: /vacuum/complexes h2scro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cr 1 O 3 S 1
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: -712.092266601 Eh
Zero-point correction 0.028890 Eh
Thermal correction to Energy 0.035740 Eh
Thermal correction to Enthalpy 0.036684 Eh
Thermal correction to Gibbs Free Energy -0.002827 Eh
Sum of electronic and zero-point Energies -712.063377 Eh
Sum of electronic and thermal Energies -712.056527 Eh
Sum of electronic and thermal Enthalpies -712.055582 Eh
Sum of electronic and thermal Free Energies -712.095094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5139 0.0000 1.0696 6.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3751 -48.2106 -49.9713 0.0001 3.1028 0.0000

Report data Creative Commons License
This HTML file Creative Commons License