GENERAL INFO

Title: 000145134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1144.44087337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5096 0.0000 1.0675 1.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7868 -78.7713 -84.4250 0.0003 -0.8424 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1144.44086319 Eh
Zero-point correction 0.162406 Eh
Thermal correction to Energy 0.173077 Eh
Thermal correction to Enthalpy 0.174021 Eh
Thermal correction to Gibbs Free Energy 0.126492 Eh
Sum of electronic and zero-point Energies -1144.278457 Eh
Sum of electronic and thermal Energies -1144.267786 Eh
Sum of electronic and thermal Enthalpies -1144.266842 Eh
Sum of electronic and thermal Free Energies -1144.314371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4180 0.0000 1.1064 1.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0495 -78.7714 -84.1526 0.0000 0.3343 0.0000

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