GENERAL INFO

Title: 000248902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6O5S
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: -1043.62048790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2602 -1.3344 0.0370 3.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1866 -79.4835 -79.1031 9.4836 2.0052 1.1002

JOB |

Energies

Energy Value Units
SCF Done: -1043.62047476 Eh
Zero-point correction 0.122579 Eh
Thermal correction to Energy 0.135074 Eh
Thermal correction to Enthalpy 0.136018 Eh
Thermal correction to Gibbs Free Energy 0.083262 Eh
Sum of electronic and zero-point Energies -1043.497896 Eh
Sum of electronic and thermal Energies -1043.485401 Eh
Sum of electronic and thermal Enthalpies -1043.484457 Eh
Sum of electronic and thermal Free Energies -1043.537213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2167 -1.4306 -0.1318 3.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7877 -79.2218 -78.9629 8.8928 0.7948 1.6230

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