GENERAL INFO

Title: 000150965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 O 2 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: -1292.32735497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5580 1.7203 -0.0842 3.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9723 -88.1536 -94.0044 -9.7165 0.5713 -0.0767

JOB |

Energies

Energy Value Units
SCF Done: -1292.32737532 Eh
Zero-point correction 0.125189 Eh
Thermal correction to Energy 0.136874 Eh
Thermal correction to Enthalpy 0.137818 Eh
Thermal correction to Gibbs Free Energy 0.085631 Eh
Sum of electronic and zero-point Energies -1292.202186 Eh
Sum of electronic and thermal Energies -1292.190501 Eh
Sum of electronic and thermal Enthalpies -1292.189557 Eh
Sum of electronic and thermal Free Energies -1292.241744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6496 1.5777 0.0014 3.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6435 -87.0719 -93.9988 -10.7669 0.0012 0.0006

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