GENERAL INFO

Title: 000296652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12OS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -898.866710084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8651 -4.5428 0.4882 4.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3709 -86.9542 -86.3900 3.6417 -0.3541 1.0307

JOB |

Energies

Energy Value Units
SCF Done: -898.866738270 Eh
Zero-point correction 0.196488 Eh
Thermal correction to Energy 0.209905 Eh
Thermal correction to Enthalpy 0.210849 Eh
Thermal correction to Gibbs Free Energy 0.153888 Eh
Sum of electronic and zero-point Energies -898.670250 Eh
Sum of electronic and thermal Energies -898.656833 Eh
Sum of electronic and thermal Enthalpies -898.655889 Eh
Sum of electronic and thermal Free Energies -898.712850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9181 -4.5462 0.0891 4.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1685 -86.7314 -86.2150 2.2860 -0.1279 0.8219

Report data Creative Commons License
This HTML file Creative Commons License