GENERAL INFO

Title: 000232933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O2S
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: -1229.69970924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7811 0.4006 0.2169 7.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2297 -120.4838 -112.1178 2.9395 2.0041 -2.7263

JOB |

Energies

Energy Value Units
SCF Done: -1229.69968306 Eh
Zero-point correction 0.208739 Eh
Thermal correction to Energy 0.225276 Eh
Thermal correction to Enthalpy 0.226221 Eh
Thermal correction to Gibbs Free Energy 0.163313 Eh
Sum of electronic and zero-point Energies -1229.490944 Eh
Sum of electronic and thermal Energies -1229.474407 Eh
Sum of electronic and thermal Enthalpies -1229.473462 Eh
Sum of electronic and thermal Free Energies -1229.536370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6929 -1.2516 0.0576 7.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1409 -118.3486 -113.4376 -3.4562 -3.0181 -3.7369

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