GENERAL INFO

Title: 000141140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -1825.01684901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2569 -95.3879 -91.5979 -0.0009 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1825.01684901 Eh
Zero-point correction 0.127174 Eh
Thermal correction to Energy 0.137376 Eh
Thermal correction to Enthalpy 0.138320 Eh
Thermal correction to Gibbs Free Energy 0.090236 Eh
Sum of electronic and zero-point Energies -1824.889675 Eh
Sum of electronic and thermal Energies -1824.879473 Eh
Sum of electronic and thermal Enthalpies -1824.878529 Eh
Sum of electronic and thermal Free Energies -1824.926613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2568 -95.3879 -91.5979 0.0003 0.0000 -0.0001

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