GENERAL INFO

Title: 000258841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O3S
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: -1344.04406651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8124 -5.1150 -0.9279 5.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0222 -119.0830 -130.2321 4.6462 -2.2007 -5.5245

JOB |

Energies

Energy Value Units
SCF Done: -1344.04407683 Eh
Zero-point correction 0.239819 Eh
Thermal correction to Energy 0.258795 Eh
Thermal correction to Enthalpy 0.259740 Eh
Thermal correction to Gibbs Free Energy 0.190724 Eh
Sum of electronic and zero-point Energies -1343.804257 Eh
Sum of electronic and thermal Energies -1343.785281 Eh
Sum of electronic and thermal Enthalpies -1343.784337 Eh
Sum of electronic and thermal Free Energies -1343.853353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5046 4.6594 -0.9684 5.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8070 -119.4400 -130.2834 3.9163 1.2537 5.9358

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