GENERAL INFO

Title: 000208282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 O 3 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: -1476.74542073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0376 4.0166 0.0045 4.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5584 -98.3939 -106.0430 9.5635 0.0071 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -1476.74541659 Eh
Zero-point correction 0.137083 Eh
Thermal correction to Energy 0.152124 Eh
Thermal correction to Enthalpy 0.153068 Eh
Thermal correction to Gibbs Free Energy 0.092268 Eh
Sum of electronic and zero-point Energies -1476.608334 Eh
Sum of electronic and thermal Energies -1476.593293 Eh
Sum of electronic and thermal Enthalpies -1476.592348 Eh
Sum of electronic and thermal Free Energies -1476.653148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1884 3.9362 0.0045 4.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2785 -98.1309 -106.0429 7.8788 0.0077 -0.0064

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