GENERAL INFO

Title: 000282214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12OS
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: -746.673792105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.5571 -0.3540 0.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7121 -69.2437 -64.8733 0.0159 0.0556 -5.8716

JOB |

Energies

Energy Value Units
SCF Done: -746.673818174 Eh
Zero-point correction 0.172272 Eh
Thermal correction to Energy 0.182794 Eh
Thermal correction to Enthalpy 0.183738 Eh
Thermal correction to Gibbs Free Energy 0.137592 Eh
Sum of electronic and zero-point Energies -746.501546 Eh
Sum of electronic and thermal Energies -746.491024 Eh
Sum of electronic and thermal Enthalpies -746.490080 Eh
Sum of electronic and thermal Free Energies -746.536226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.6602 0.0198 0.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7114 -73.6357 -60.8010 -0.0004 -0.0006 -0.0406

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