GENERAL INFO

Title: 000108886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -1828.64485292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -0.3446 0.0054 0.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8374 -94.2617 -95.6839 0.0278 5.4084 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1828.64487869 Eh
Zero-point correction 0.189749 Eh
Thermal correction to Energy 0.205730 Eh
Thermal correction to Enthalpy 0.206675 Eh
Thermal correction to Gibbs Free Energy 0.143197 Eh
Sum of electronic and zero-point Energies -1828.455130 Eh
Sum of electronic and thermal Energies -1828.439148 Eh
Sum of electronic and thermal Enthalpies -1828.438204 Eh
Sum of electronic and thermal Free Energies -1828.501682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.3446 -0.0036 0.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7217 -94.3564 -94.8001 -0.0024 7.1627 -0.0014

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