GENERAL INFO

Title: 000135985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 S 4
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: -2060.56589842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.3962 0.0020 0.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0592 -133.4352 -126.7484 -0.0078 0.8919 -0.0332

JOB |

Energies

Energy Value Units
SCF Done: -2060.56589908 Eh
Zero-point correction 0.298724 Eh
Thermal correction to Energy 0.315791 Eh
Thermal correction to Enthalpy 0.316735 Eh
Thermal correction to Gibbs Free Energy 0.254277 Eh
Sum of electronic and zero-point Energies -2060.267175 Eh
Sum of electronic and thermal Energies -2060.250108 Eh
Sum of electronic and thermal Enthalpies -2060.249164 Eh
Sum of electronic and thermal Free Energies -2060.311622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.3962 0.0001 0.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0586 -133.3747 -126.7487 -0.0016 -0.8862 0.0024

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