GENERAL INFO

Title: 000254317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5O2S
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: -1324.23002508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1416 0.5484 -1.9911 3.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2519 -135.3298 -126.5624 0.0501 15.8287 0.3369

JOB |

Energies

Energy Value Units
SCF Done: -1324.23002721 Eh
Zero-point correction 0.252718 Eh
Thermal correction to Energy 0.272248 Eh
Thermal correction to Enthalpy 0.273192 Eh
Thermal correction to Gibbs Free Energy 0.201391 Eh
Sum of electronic and zero-point Energies -1323.977309 Eh
Sum of electronic and thermal Energies -1323.957779 Eh
Sum of electronic and thermal Enthalpies -1323.956835 Eh
Sum of electronic and thermal Free Energies -1324.028636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1344 0.5245 2.0085 3.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3918 -135.2664 -126.4586 -0.0807 15.7435 -0.3388

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