GENERAL INFO

Title: 000130505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1014.24917157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2391 0.9007 -0.0073 1.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6924 -88.6226 -109.3689 12.0170 0.0119 0.2151

JOB |

Energies

Energy Value Units
SCF Done: -1014.24916802 Eh
Zero-point correction 0.235471 Eh
Thermal correction to Energy 0.251441 Eh
Thermal correction to Enthalpy 0.252385 Eh
Thermal correction to Gibbs Free Energy 0.190770 Eh
Sum of electronic and zero-point Energies -1014.013697 Eh
Sum of electronic and thermal Energies -1013.997727 Eh
Sum of electronic and thermal Enthalpies -1013.996783 Eh
Sum of electronic and thermal Free Energies -1014.058398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2118 0.9371 0.0059 1.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8939 -88.1187 -109.3721 -11.9923 0.0167 -0.0197

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