GENERAL INFO

Title: 000240239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152610
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: -998.743393846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0575 2.6599 2.9728 3.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6917 -88.0751 -80.9670 -5.0319 15.0980 -2.2028

JOB |

Energies

Energy Value Units
SCF Done: -998.743413205 Eh
Zero-point correction 0.125790 Eh
Thermal correction to Energy 0.137590 Eh
Thermal correction to Enthalpy 0.138535 Eh
Thermal correction to Gibbs Free Energy 0.087075 Eh
Sum of electronic and zero-point Energies -998.617623 Eh
Sum of electronic and thermal Energies -998.605823 Eh
Sum of electronic and thermal Enthalpies -998.604879 Eh
Sum of electronic and thermal Free Energies -998.656338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0874 1.5309 -3.6831 3.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4535 -85.8007 -84.6038 10.2729 11.3741 4.4802

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