GENERAL INFO

Title: /vacuum/complexes shwco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 1 O 5 S 1 W 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1032.81760897 Eh
Zero-point correction 0.048966 Eh
Thermal correction to Energy 0.063947 Eh
Thermal correction to Enthalpy 0.064891 Eh
Thermal correction to Gibbs Free Energy 0.003532 Eh
Sum of electronic and zero-point Energies -1032.768643 Eh
Sum of electronic and thermal Energies -1032.753662 Eh
Sum of electronic and thermal Enthalpies -1032.752717 Eh
Sum of electronic and thermal Free Energies -1032.814077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6565 -1.4220 -0.0500 2.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8664 -113.2354 -112.0297 7.5683 0.2603 -0.0505

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