GENERAL INFO

Title: 000056054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 2 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: -998.895656461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4530 2.1556 -0.0003 3.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0173 -88.3177 -84.2264 30.1680 0.0023 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -998.895646226 Eh
Zero-point correction 0.125938 Eh
Thermal correction to Energy 0.138582 Eh
Thermal correction to Enthalpy 0.139527 Eh
Thermal correction to Gibbs Free Energy 0.083748 Eh
Sum of electronic and zero-point Energies -998.769709 Eh
Sum of electronic and thermal Energies -998.757064 Eh
Sum of electronic and thermal Enthalpies -998.756120 Eh
Sum of electronic and thermal Free Energies -998.811898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3103 2.3080 0.0003 3.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3328 -92.7101 -84.2265 -28.0346 0.0028 -0.0049

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