GENERAL INFO

Title: 000252338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O2S
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: -1230.89399987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0120 0.9157 0.8713 4.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9992 -122.5367 -111.2184 0.4920 -1.6243 -4.3038

JOB |

Energies

Energy Value Units
SCF Done: -1230.89400175 Eh
Zero-point correction 0.230771 Eh
Thermal correction to Energy 0.248166 Eh
Thermal correction to Enthalpy 0.249110 Eh
Thermal correction to Gibbs Free Energy 0.182951 Eh
Sum of electronic and zero-point Energies -1230.663231 Eh
Sum of electronic and thermal Energies -1230.645836 Eh
Sum of electronic and thermal Enthalpies -1230.644891 Eh
Sum of electronic and thermal Free Energies -1230.711051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7994 -1.8038 -0.0841 4.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0237 -123.3198 -110.1244 0.6342 1.2131 2.4829

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