GENERAL INFO

Title: 000260201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14OS
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: -862.040308135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1191 0.7948 1.2105 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3301 -71.9904 -84.1707 -3.6255 10.7327 -3.3794

JOB |

Energies

Energy Value Units
SCF Done: -862.040329647 Eh
Zero-point correction 0.214429 Eh
Thermal correction to Energy 0.227778 Eh
Thermal correction to Enthalpy 0.228722 Eh
Thermal correction to Gibbs Free Energy 0.172391 Eh
Sum of electronic and zero-point Energies -861.825901 Eh
Sum of electronic and thermal Energies -861.812552 Eh
Sum of electronic and thermal Enthalpies -861.811607 Eh
Sum of electronic and thermal Free Energies -861.867938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1320 0.6418 1.2867 1.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7705 -71.0858 -84.2888 -5.3982 9.6081 -1.8834

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