GENERAL INFO

Title: 000268637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O4S
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: -1083.86477742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3797 -1.4170 -1.1482 2.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2105 -93.0358 -93.2294 3.3255 3.8155 3.5480

JOB |

Energies

Energy Value Units
SCF Done: -1083.86479593 Eh
Zero-point correction 0.157899 Eh
Thermal correction to Energy 0.170613 Eh
Thermal correction to Enthalpy 0.171557 Eh
Thermal correction to Gibbs Free Energy 0.117492 Eh
Sum of electronic and zero-point Energies -1083.706897 Eh
Sum of electronic and thermal Energies -1083.694183 Eh
Sum of electronic and thermal Enthalpies -1083.693239 Eh
Sum of electronic and thermal Free Energies -1083.747304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5593 -1.5610 0.0673 2.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9294 -88.0236 -96.6896 4.6941 0.3868 -0.0506

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