GENERAL INFO

Title: 000149372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 1 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: -976.091376009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4229 4.2609 -1.4220 4.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2297 -105.3827 -94.6952 -4.4705 2.3207 5.4595

JOB |

Energies

Energy Value Units
SCF Done: -976.091334866 Eh
Zero-point correction 0.232809 Eh
Thermal correction to Energy 0.245880 Eh
Thermal correction to Enthalpy 0.246824 Eh
Thermal correction to Gibbs Free Energy 0.191745 Eh
Sum of electronic and zero-point Energies -975.858526 Eh
Sum of electronic and thermal Energies -975.845455 Eh
Sum of electronic and thermal Enthalpies -975.844511 Eh
Sum of electronic and thermal Free Energies -975.899590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4666 -4.3439 1.1268 4.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3638 -105.2558 -93.9286 5.0687 -2.0115 4.4053

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