GENERAL INFO

Title: 000245821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6O2S
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: -856.297042161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1239 2.8048 1.8925 4.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7528 -72.7705 -72.1546 8.8032 3.8725 -0.6614

JOB |

Energies

Energy Value Units
SCF Done: -856.297060066 Eh
Zero-point correction 0.120430 Eh
Thermal correction to Energy 0.129169 Eh
Thermal correction to Enthalpy 0.130113 Eh
Thermal correction to Gibbs Free Energy 0.086237 Eh
Sum of electronic and zero-point Energies -856.176631 Eh
Sum of electronic and thermal Energies -856.167891 Eh
Sum of electronic and thermal Enthalpies -856.166947 Eh
Sum of electronic and thermal Free Energies -856.210823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5918 -3.2505 1.9812 4.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0202 -76.8268 -72.0997 6.6073 -3.6378 1.7350

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