GENERAL INFO

Title: 000138662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -973.813881900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6011 0.0156 0.0519 0.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7195 -87.7636 -100.8950 -0.1211 -0.2144 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -973.813884513 Eh
Zero-point correction 0.188338 Eh
Thermal correction to Energy 0.199950 Eh
Thermal correction to Enthalpy 0.200894 Eh
Thermal correction to Gibbs Free Energy 0.150577 Eh
Sum of electronic and zero-point Energies -973.625546 Eh
Sum of electronic and thermal Energies -973.613935 Eh
Sum of electronic and thermal Enthalpies -973.612991 Eh
Sum of electronic and thermal Free Energies -973.663308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6011 -0.0127 0.0525 0.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7656 -87.7681 -100.8944 0.0330 0.2374 -0.0217

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