GENERAL INFO

Title: 000136030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1180.11265254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 2.0059 0.0002 2.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8556 -80.3535 -90.4342 0.0020 0.0009 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1180.11265255 Eh
Zero-point correction 0.126146 Eh
Thermal correction to Energy 0.135260 Eh
Thermal correction to Enthalpy 0.136205 Eh
Thermal correction to Gibbs Free Energy 0.091308 Eh
Sum of electronic and zero-point Energies -1179.986507 Eh
Sum of electronic and thermal Energies -1179.977392 Eh
Sum of electronic and thermal Enthalpies -1179.976448 Eh
Sum of electronic and thermal Free Energies -1180.021345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0059 0.0000 0.0002 2.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4358 -70.8556 -90.4342 -0.0001 0.0010 -0.0009

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