GENERAL INFO

Title: 000290019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O5S
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: -1087.52239759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6449 -3.7153 2.7371 7.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0590 -90.2971 -95.4757 -6.2034 11.5236 -3.5791

JOB |

Energies

Energy Value Units
SCF Done: -1087.52234384 Eh
Zero-point correction 0.239297 Eh
Thermal correction to Energy 0.256098 Eh
Thermal correction to Enthalpy 0.257043 Eh
Thermal correction to Gibbs Free Energy 0.193798 Eh
Sum of electronic and zero-point Energies -1087.283047 Eh
Sum of electronic and thermal Energies -1087.266245 Eh
Sum of electronic and thermal Enthalpies -1087.265301 Eh
Sum of electronic and thermal Free Energies -1087.328546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1546 2.8778 -2.6450 7.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3976 -88.1695 -95.3550 3.6155 -10.2562 -5.4262

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