GENERAL INFO

Title: 000259836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O2S
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: -1050.16720446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4000 -2.2950 0.7947 2.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8947 -106.8805 -102.1996 4.9290 0.5587 -0.4083

JOB |

Energies

Energy Value Units
SCF Done: -1050.16714849 Eh
Zero-point correction 0.213274 Eh
Thermal correction to Energy 0.227686 Eh
Thermal correction to Enthalpy 0.228630 Eh
Thermal correction to Gibbs Free Energy 0.171907 Eh
Sum of electronic and zero-point Energies -1049.953875 Eh
Sum of electronic and thermal Energies -1049.939463 Eh
Sum of electronic and thermal Enthalpies -1049.938519 Eh
Sum of electronic and thermal Free Energies -1049.995241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6099 -2.3576 0.3582 2.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2278 -104.9346 -102.6588 7.5284 0.7923 -0.9550

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