GENERAL INFO

Title: 000070369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 O 3 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: -1084.67793307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.5929 0.0081 5.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5938 -105.7585 -112.1590 -0.0001 0.0002 0.0145

JOB |

Energies

Energy Value Units
SCF Done: -1084.67793307 Eh
Zero-point correction 0.167498 Eh
Thermal correction to Energy 0.179596 Eh
Thermal correction to Enthalpy 0.180540 Eh
Thermal correction to Gibbs Free Energy 0.129493 Eh
Sum of electronic and zero-point Energies -1084.510435 Eh
Sum of electronic and thermal Energies -1084.498337 Eh
Sum of electronic and thermal Enthalpies -1084.497393 Eh
Sum of electronic and thermal Free Energies -1084.548440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.5929 -0.0081 5.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5938 -103.7584 -112.1590 0.0000 0.0002 -0.0107

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