GENERAL INFO

Title: 000096454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1786.98147513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0283 -0.0009 3.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1812 -81.5147 -82.4421 0.0000 0.8505 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1786.98150042 Eh
Zero-point correction 0.122715 Eh
Thermal correction to Energy 0.132694 Eh
Thermal correction to Enthalpy 0.133638 Eh
Thermal correction to Gibbs Free Energy 0.085892 Eh
Sum of electronic and zero-point Energies -1786.858786 Eh
Sum of electronic and thermal Energies -1786.848806 Eh
Sum of electronic and thermal Enthalpies -1786.847862 Eh
Sum of electronic and thermal Free Energies -1786.895608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0280 0.0000 3.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0288 -80.3160 -82.5956 0.0000 1.8485 0.0000

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