GENERAL INFO

Title: 000085639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 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: -1404.01023544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9038 3.9211 -1.7033 5.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9268 -101.6240 -96.3825 11.6970 -15.0614 1.5853

JOB |

Energies

Energy Value Units
SCF Done: -1404.01023435 Eh
Zero-point correction 0.179344 Eh
Thermal correction to Energy 0.195030 Eh
Thermal correction to Enthalpy 0.195974 Eh
Thermal correction to Gibbs Free Energy 0.133247 Eh
Sum of electronic and zero-point Energies -1403.830891 Eh
Sum of electronic and thermal Energies -1403.815204 Eh
Sum of electronic and thermal Enthalpies -1403.814260 Eh
Sum of electronic and thermal Free Energies -1403.876987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7419 1.2743 4.2293 5.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6884 -97.4228 -100.4240 16.4358 8.8878 -0.3468

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