GENERAL INFO

Title: 000104070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 O 6 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: -1308.96338294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7670 2.5508 -1.4227 4.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2424 -110.0591 -116.5503 1.3688 10.0855 -2.1203

JOB |

Energies

Energy Value Units
SCF Done: -1308.96336793 Eh
Zero-point correction 0.155869 Eh
Thermal correction to Energy 0.171940 Eh
Thermal correction to Enthalpy 0.172884 Eh
Thermal correction to Gibbs Free Energy 0.112064 Eh
Sum of electronic and zero-point Energies -1308.807498 Eh
Sum of electronic and thermal Energies -1308.791428 Eh
Sum of electronic and thermal Enthalpies -1308.790483 Eh
Sum of electronic and thermal Free Energies -1308.851304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7427 2.6448 1.3104 4.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9097 -109.8481 -117.0749 -2.5265 10.2306 2.2413

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