GENERAL INFO

Title: 000143857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1901.08361816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3680 0.0001 0.0113 1.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1070 -98.2783 -106.3133 -0.0014 -0.0103 -0.1083

JOB |

Energies

Energy Value Units
SCF Done: -1901.08361783 Eh
Zero-point correction 0.134207 Eh
Thermal correction to Energy 0.147255 Eh
Thermal correction to Enthalpy 0.148199 Eh
Thermal correction to Gibbs Free Energy 0.093871 Eh
Sum of electronic and zero-point Energies -1900.949410 Eh
Sum of electronic and thermal Energies -1900.936363 Eh
Sum of electronic and thermal Enthalpies -1900.935419 Eh
Sum of electronic and thermal Free Energies -1900.989747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3680 0.0000 0.0109 1.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6884 -98.2768 -106.3147 0.0000 0.0167 0.0000

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