GENERAL INFO

Title: 000290011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O4S
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: -971.972065848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5638 5.0059 -0.1845 8.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2098 -79.6458 -85.9256 15.9860 -6.2238 -5.2785

JOB |

Energies

Energy Value Units
SCF Done: -971.972091310 Eh
Zero-point correction 0.185952 Eh
Thermal correction to Energy 0.199722 Eh
Thermal correction to Enthalpy 0.200667 Eh
Thermal correction to Gibbs Free Energy 0.143370 Eh
Sum of electronic and zero-point Energies -971.786139 Eh
Sum of electronic and thermal Energies -971.772369 Eh
Sum of electronic and thermal Enthalpies -971.771425 Eh
Sum of electronic and thermal Free Energies -971.828721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5926 4.9009 -0.8315 8.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8213 -80.2076 -84.7457 13.5927 -7.3620 -6.0832

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