GENERAL INFO

Title: 000145160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1899.86807310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7243 -96.0716 -107.6035 3.9466 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1899.86807240 Eh
Zero-point correction 0.112016 Eh
Thermal correction to Energy 0.124486 Eh
Thermal correction to Enthalpy 0.125430 Eh
Thermal correction to Gibbs Free Energy 0.070616 Eh
Sum of electronic and zero-point Energies -1899.756057 Eh
Sum of electronic and thermal Energies -1899.743587 Eh
Sum of electronic and thermal Enthalpies -1899.742643 Eh
Sum of electronic and thermal Free Energies -1899.797456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7956 -96.0003 -107.6035 4.2027 0.0000 -0.0001

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