GENERAL INFO

Title: 000137576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1106.37099812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.4400 0.2574 2.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4698 -59.5312 -79.9477 -0.0004 0.0000 -2.4334

JOB |

Energies

Energy Value Units
SCF Done: -1106.37093872 Eh
Zero-point correction 0.155036 Eh
Thermal correction to Energy 0.165430 Eh
Thermal correction to Enthalpy 0.166374 Eh
Thermal correction to Gibbs Free Energy 0.118134 Eh
Sum of electronic and zero-point Energies -1106.215903 Eh
Sum of electronic and thermal Energies -1106.205509 Eh
Sum of electronic and thermal Enthalpies -1106.204565 Eh
Sum of electronic and thermal Free Energies -1106.252805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4530 0.0429 2.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4708 -60.0461 -80.2354 0.0002 0.0003 -0.0126

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