GENERAL INFO

Title: 000066802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 4 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: -1161.19184791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2547 -1.6250 1.4812 2.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0323 -100.1396 -104.3840 2.9723 -6.6141 -5.4563

JOB |

Energies

Energy Value Units
SCF Done: -1161.19182007 Eh
Zero-point correction 0.193075 Eh
Thermal correction to Energy 0.208785 Eh
Thermal correction to Enthalpy 0.209729 Eh
Thermal correction to Gibbs Free Energy 0.149053 Eh
Sum of electronic and zero-point Energies -1160.998745 Eh
Sum of electronic and thermal Energies -1160.983035 Eh
Sum of electronic and thermal Enthalpies -1160.982091 Eh
Sum of electronic and thermal Free Energies -1161.042767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1710 2.1512 0.6399 2.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0748 -96.9226 -107.1396 5.0649 5.6345 2.2470

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