GENERAL INFO

Title: 000013898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -934.491120088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.9728 -1.7706 5.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3199 -92.8128 -94.7822 -0.0002 -0.0001 8.3566

JOB |

Energies

Energy Value Units
SCF Done: -934.491112072 Eh
Zero-point correction 0.160593 Eh
Thermal correction to Energy 0.171512 Eh
Thermal correction to Enthalpy 0.172456 Eh
Thermal correction to Gibbs Free Energy 0.123562 Eh
Sum of electronic and zero-point Energies -934.330519 Eh
Sum of electronic and thermal Energies -934.319600 Eh
Sum of electronic and thermal Enthalpies -934.318656 Eh
Sum of electronic and thermal Free Energies -934.367550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.9110 -1.9356 5.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3203 -90.2116 -95.4721 0.0000 0.0000 -8.0394

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