GENERAL INFO

Title: 000216616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O2S
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: -998.987925914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5196 1.8696 -1.0722 7.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8884 -92.2647 -82.9642 6.0754 -2.3436 -1.5557

JOB |

Energies

Energy Value Units
SCF Done: -998.987904631 Eh
Zero-point correction 0.130863 Eh
Thermal correction to Energy 0.142196 Eh
Thermal correction to Enthalpy 0.143140 Eh
Thermal correction to Gibbs Free Energy 0.093565 Eh
Sum of electronic and zero-point Energies -998.857042 Eh
Sum of electronic and thermal Energies -998.845709 Eh
Sum of electronic and thermal Enthalpies -998.844765 Eh
Sum of electronic and thermal Free Energies -998.894340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3891 -2.3292 1.0801 7.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2063 -93.7433 -82.9250 -5.4209 2.4560 -1.1220

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