GENERAL INFO

Title: 000250016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4N4O2S2
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: -1471.78702782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9262 -118.5481 -106.7841 -13.6409 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1471.78704239 Eh
Zero-point correction 0.120229 Eh
Thermal correction to Energy 0.132260 Eh
Thermal correction to Enthalpy 0.133204 Eh
Thermal correction to Gibbs Free Energy 0.081733 Eh
Sum of electronic and zero-point Energies -1471.666813 Eh
Sum of electronic and thermal Energies -1471.654783 Eh
Sum of electronic and thermal Enthalpies -1471.653839 Eh
Sum of electronic and thermal Free Energies -1471.705310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5410 -117.9324 -106.7846 -14.0406 -0.0001 -0.0002

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