GENERAL INFO

Title: 000234351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8OS
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: -782.336092490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9543 4.3330 0.1870 4.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4677 -69.7181 -66.7834 -4.9088 -0.9112 0.5121

JOB |

Energies

Energy Value Units
SCF Done: -782.336064886 Eh
Zero-point correction 0.137322 Eh
Thermal correction to Energy 0.146239 Eh
Thermal correction to Enthalpy 0.147183 Eh
Thermal correction to Gibbs Free Energy 0.102842 Eh
Sum of electronic and zero-point Energies -782.198743 Eh
Sum of electronic and thermal Energies -782.189826 Eh
Sum of electronic and thermal Enthalpies -782.188882 Eh
Sum of electronic and thermal Free Energies -782.233222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2262 4.5962 -0.0316 4.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5551 -69.9395 -66.7759 3.5651 -0.9809 -0.7168

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