GENERAL INFO

Title: 000182483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 5 O 1 S 1
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: -1131.27660088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8948 7.1700 0.1338 9.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0291 -95.9755 -105.7906 -2.5430 -3.9016 2.4823

JOB |

Energies

Energy Value Units
SCF Done: -1131.27660161 Eh
Zero-point correction 0.163957 Eh
Thermal correction to Energy 0.177574 Eh
Thermal correction to Enthalpy 0.178518 Eh
Thermal correction to Gibbs Free Energy 0.121099 Eh
Sum of electronic and zero-point Energies -1131.112644 Eh
Sum of electronic and thermal Energies -1131.099028 Eh
Sum of electronic and thermal Enthalpies -1131.098084 Eh
Sum of electronic and thermal Free Energies -1131.155503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0442 -7.0037 0.7672 9.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9959 -97.8612 -105.6124 -4.6238 3.7737 -3.6102

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