GENERAL INFO

Title: 000250094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14OS
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: -938.125871954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3477 0.7373 0.2902 1.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1455 -89.3649 -93.7581 0.4645 2.7361 -2.9809

JOB |

Energies

Energy Value Units
SCF Done: -938.125811076 Eh
Zero-point correction 0.227729 Eh
Thermal correction to Energy 0.241076 Eh
Thermal correction to Enthalpy 0.242021 Eh
Thermal correction to Gibbs Free Energy 0.184956 Eh
Sum of electronic and zero-point Energies -937.898082 Eh
Sum of electronic and thermal Energies -937.884735 Eh
Sum of electronic and thermal Enthalpies -937.883791 Eh
Sum of electronic and thermal Free Energies -937.940855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3848 -0.2436 -0.6843 1.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1116 -88.5713 -94.5824 2.1873 -0.9721 2.4896

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