GENERAL INFO

Title: 000113213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 2 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: -1418.35915034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 0.0721 0.0050 0.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3081 -113.2461 -129.9203 0.0195 -1.0346 0.2627

JOB |

Energies

Energy Value Units
SCF Done: -1418.35915458 Eh
Zero-point correction 0.360596 Eh
Thermal correction to Energy 0.383197 Eh
Thermal correction to Enthalpy 0.384141 Eh
Thermal correction to Gibbs Free Energy 0.305177 Eh
Sum of electronic and zero-point Energies -1417.998559 Eh
Sum of electronic and thermal Energies -1417.975958 Eh
Sum of electronic and thermal Enthalpies -1417.975014 Eh
Sum of electronic and thermal Free Energies -1418.053977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 0.0722 0.0037 0.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3017 -113.0039 -129.9310 0.0230 -0.9470 -0.0359

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