GENERAL INFO

Title: /vacuum/complexes scnwco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17170
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: -1125.08040469 Eh
Zero-point correction 0.050306 Eh
Thermal correction to Energy 0.066706 Eh
Thermal correction to Enthalpy 0.067650 Eh
Thermal correction to Gibbs Free Energy 0.002175 Eh
Sum of electronic and zero-point Energies -1125.030099 Eh
Sum of electronic and thermal Energies -1125.013699 Eh
Sum of electronic and thermal Enthalpies -1125.012755 Eh
Sum of electronic and thermal Free Energies -1125.078229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3709 -0.3626 -0.0156 5.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1055 -120.7620 -118.5257 -0.7880 -0.0283 -0.0936

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