GENERAL INFO

Title: 000280722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16S4
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: -1943.98948424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 3.3323 3.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5824 -113.4566 -113.4723 13.3553 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1943.98942907 Eh
Zero-point correction 0.234922 Eh
Thermal correction to Energy 0.249677 Eh
Thermal correction to Enthalpy 0.250621 Eh
Thermal correction to Gibbs Free Energy 0.192075 Eh
Sum of electronic and zero-point Energies -1943.754507 Eh
Sum of electronic and thermal Energies -1943.739752 Eh
Sum of electronic and thermal Enthalpies -1943.738808 Eh
Sum of electronic and thermal Free Energies -1943.797354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -3.3327 3.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7550 -112.2876 -112.7162 -14.0694 -0.0007 0.0000

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