GENERAL INFO

Title: /vacuum/complexes ncswco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 N 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: -1125.09196802 Eh
Zero-point correction 0.050875 Eh
Thermal correction to Energy 0.067015 Eh
Thermal correction to Enthalpy 0.067959 Eh
Thermal correction to Gibbs Free Energy 0.003075 Eh
Sum of electronic and zero-point Energies -1125.041093 Eh
Sum of electronic and thermal Energies -1125.024953 Eh
Sum of electronic and thermal Enthalpies -1125.024009 Eh
Sum of electronic and thermal Free Energies -1125.088893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7848 0.0000 0.0006 5.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2821 -118.5663 -118.5614 0.0107 0.0014 -0.0010

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