GENERAL INFO

Title: 000050296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 S 1
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: -863.024342940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9279 1.5394 0.8500 1.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9430 -84.9153 -86.0247 0.2024 2.9126 1.9051

JOB |

Energies

Energy Value Units
SCF Done: -863.024362724 Eh
Zero-point correction 0.227018 Eh
Thermal correction to Energy 0.237658 Eh
Thermal correction to Enthalpy 0.238603 Eh
Thermal correction to Gibbs Free Energy 0.190908 Eh
Sum of electronic and zero-point Energies -862.797345 Eh
Sum of electronic and thermal Energies -862.786704 Eh
Sum of electronic and thermal Enthalpies -862.785760 Eh
Sum of electronic and thermal Free Energies -862.833455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9006 1.6136 0.7329 1.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2418 -84.1883 -86.2486 0.4189 2.7959 1.9965

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