GENERAL INFO

Title: 000077389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1083.73283953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4738 0.1816 -1.2934 6.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8164 -91.9104 -100.3539 1.7170 9.7166 0.9551

JOB |

Energies

Energy Value Units
SCF Done: -1083.73279655 Eh
Zero-point correction 0.157663 Eh
Thermal correction to Energy 0.171719 Eh
Thermal correction to Enthalpy 0.172663 Eh
Thermal correction to Gibbs Free Energy 0.116293 Eh
Sum of electronic and zero-point Energies -1083.575133 Eh
Sum of electronic and thermal Energies -1083.561077 Eh
Sum of electronic and thermal Enthalpies -1083.560133 Eh
Sum of electronic and thermal Free Energies -1083.616503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4444 -0.1499 1.4362 6.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2434 -92.0993 -100.7902 -1.5193 9.0542 -0.4314

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