GENERAL INFO

Title: 000294485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N4O2S
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: -922.677839817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4703 -2.7188 -0.2941 9.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1231 -76.7425 -69.8566 3.5159 -0.0256 -0.3765

JOB |

Energies

Energy Value Units
SCF Done: -922.677836264 Eh
Zero-point correction 0.113292 Eh
Thermal correction to Energy 0.124734 Eh
Thermal correction to Enthalpy 0.125678 Eh
Thermal correction to Gibbs Free Energy 0.074818 Eh
Sum of electronic and zero-point Energies -922.564544 Eh
Sum of electronic and thermal Energies -922.553102 Eh
Sum of electronic and thermal Enthalpies -922.552158 Eh
Sum of electronic and thermal Free Energies -922.603018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5097 2.5946 0.0065 9.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3894 -77.6663 -69.8290 -1.7243 0.0206 0.0152

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