GENERAL INFO

Title: 000108982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 4 S 2
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: -1409.35622036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0249 -0.0198 -3.2030 3.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6520 -106.9791 -99.4733 16.4268 -0.2501 0.0464

JOB |

Energies

Energy Value Units
SCF Done: -1409.35619980 Eh
Zero-point correction 0.211005 Eh
Thermal correction to Energy 0.228632 Eh
Thermal correction to Enthalpy 0.229576 Eh
Thermal correction to Gibbs Free Energy 0.159437 Eh
Sum of electronic and zero-point Energies -1409.145194 Eh
Sum of electronic and thermal Energies -1409.127568 Eh
Sum of electronic and thermal Enthalpies -1409.126624 Eh
Sum of electronic and thermal Free Energies -1409.196763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0174 -0.0081 3.2033 3.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7319 -103.9027 -98.6648 -16.6394 0.1138 -0.0617

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