GENERAL INFO

Title: 000145233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -1107.55098454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0634 0.4733 1.4258 1.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2214 -66.8498 -76.8245 -0.0850 -1.4115 0.0480

JOB |

Energies

Energy Value Units
SCF Done: -1107.55098969 Eh
Zero-point correction 0.181596 Eh
Thermal correction to Energy 0.191472 Eh
Thermal correction to Enthalpy 0.192416 Eh
Thermal correction to Gibbs Free Energy 0.145561 Eh
Sum of electronic and zero-point Energies -1107.369394 Eh
Sum of electronic and thermal Energies -1107.359517 Eh
Sum of electronic and thermal Enthalpies -1107.358573 Eh
Sum of electronic and thermal Free Energies -1107.405429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0206 -0.4528 1.4628 1.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1874 -66.9298 -76.5715 -0.9380 0.9689 0.1356

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