GENERAL INFO

Title: /vacuum/complexes tiofenocuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 7 Cu 1 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: -790.283779749 Eh
Zero-point correction 0.102720 Eh
Thermal correction to Energy 0.111822 Eh
Thermal correction to Enthalpy 0.112766 Eh
Thermal correction to Gibbs Free Energy 0.065068 Eh
Sum of electronic and zero-point Energies -790.181059 Eh
Sum of electronic and thermal Energies -790.171957 Eh
Sum of electronic and thermal Enthalpies -790.171013 Eh
Sum of electronic and thermal Free Energies -790.218712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1544 0.0026 -0.3799 5.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3302 -51.6107 -58.7351 0.0093 -5.9012 0.0064

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