GENERAL INFO

Title: 000253886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O4S
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: -973.116387279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3791 0.7484 -0.1605 7.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0468 -81.7786 -76.3291 2.4908 0.6653 7.4893

JOB |

Energies

Energy Value Units
SCF Done: -973.116379240 Eh
Zero-point correction 0.205028 Eh
Thermal correction to Energy 0.218209 Eh
Thermal correction to Enthalpy 0.219153 Eh
Thermal correction to Gibbs Free Energy 0.165487 Eh
Sum of electronic and zero-point Energies -972.911351 Eh
Sum of electronic and thermal Energies -972.898170 Eh
Sum of electronic and thermal Enthalpies -972.897226 Eh
Sum of electronic and thermal Free Energies -972.950892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4165 -0.1161 0.1471 7.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5650 -81.5599 -76.2734 0.0613 1.0575 7.4805

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