GENERAL INFO

Title: 000298608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187359
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: -862.040966972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4800 -2.8299 0.0084 3.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8323 -76.5829 -81.2279 2.1213 -0.0102 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -862.040960915 Eh
Zero-point correction 0.212001 Eh
Thermal correction to Energy 0.226185 Eh
Thermal correction to Enthalpy 0.227130 Eh
Thermal correction to Gibbs Free Energy 0.169241 Eh
Sum of electronic and zero-point Energies -861.828960 Eh
Sum of electronic and thermal Energies -861.814776 Eh
Sum of electronic and thermal Enthalpies -861.813831 Eh
Sum of electronic and thermal Free Energies -861.871719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3645 -2.8873 0.0024 3.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1260 -76.6201 -81.2278 2.6278 -0.0052 0.0118

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