GENERAL INFO

Title: 000093505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 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: -1380.70314710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6284 0.2982 2.8820 8.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0145 -94.6941 -100.2801 5.9400 -15.6544 -2.7981

JOB |

Energies

Energy Value Units
SCF Done: -1380.70314642 Eh
Zero-point correction 0.138501 Eh
Thermal correction to Energy 0.152641 Eh
Thermal correction to Enthalpy 0.153586 Eh
Thermal correction to Gibbs Free Energy 0.097233 Eh
Sum of electronic and zero-point Energies -1380.564645 Eh
Sum of electronic and thermal Energies -1380.550505 Eh
Sum of electronic and thermal Enthalpies -1380.549561 Eh
Sum of electronic and thermal Free Energies -1380.605914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5782 -0.0359 3.0255 8.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7214 -94.1059 -101.5175 6.2769 13.7302 2.6808

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