GENERAL INFO

Title: 000143078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 S 2
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: -1105.03882523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -2.7424 2.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0313 -67.4699 -75.4604 0.0018 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1105.03882523 Eh
Zero-point correction 0.131484 Eh
Thermal correction to Energy 0.142491 Eh
Thermal correction to Enthalpy 0.143435 Eh
Thermal correction to Gibbs Free Energy 0.094179 Eh
Sum of electronic and zero-point Energies -1104.907341 Eh
Sum of electronic and thermal Energies -1104.896334 Eh
Sum of electronic and thermal Enthalpies -1104.895390 Eh
Sum of electronic and thermal Free Energies -1104.944646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 2.7424 2.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0313 -67.4698 -74.7265 -0.0016 0.0000 -0.0001

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