GENERAL INFO

Title: 000137586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1103.95576748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5153 0.2864 0.0008 0.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4248 -65.2022 -79.2607 3.4830 -0.0008 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1103.95575009 Eh
Zero-point correction 0.111580 Eh
Thermal correction to Energy 0.119325 Eh
Thermal correction to Enthalpy 0.120269 Eh
Thermal correction to Gibbs Free Energy 0.078292 Eh
Sum of electronic and zero-point Energies -1103.844170 Eh
Sum of electronic and thermal Energies -1103.836425 Eh
Sum of electronic and thermal Enthalpies -1103.835481 Eh
Sum of electronic and thermal Free Energies -1103.877458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4801 0.3421 0.0007 0.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0409 -64.3715 -79.2608 3.5776 -0.0006 -0.0030

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