GENERAL INFO

Title: 000010295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -972.641548632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7970 -0.0251 2.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5545 -94.0435 -98.9039 -0.0002 0.0003 0.0393

JOB |

Energies

Energy Value Units
SCF Done: -972.641548153 Eh
Zero-point correction 0.168019 Eh
Thermal correction to Energy 0.179149 Eh
Thermal correction to Enthalpy 0.180094 Eh
Thermal correction to Gibbs Free Energy 0.130495 Eh
Sum of electronic and zero-point Energies -972.473529 Eh
Sum of electronic and thermal Energies -972.462399 Eh
Sum of electronic and thermal Enthalpies -972.461455 Eh
Sum of electronic and thermal Free Energies -972.511054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.7971 0.0092 2.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5545 -94.8483 -98.9030 0.0000 0.0000 0.0229

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