GENERAL INFO

Title: 000279307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O2S
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: -1176.57499442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5280 -3.7240 -2.4730 5.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5894 -96.9743 -117.8259 9.3245 7.1009 -7.4377

JOB |

Energies

Energy Value Units
SCF Done: -1176.57494253 Eh
Zero-point correction 0.231811 Eh
Thermal correction to Energy 0.249491 Eh
Thermal correction to Enthalpy 0.250435 Eh
Thermal correction to Gibbs Free Energy 0.183214 Eh
Sum of electronic and zero-point Energies -1176.343132 Eh
Sum of electronic and thermal Energies -1176.325452 Eh
Sum of electronic and thermal Enthalpies -1176.324507 Eh
Sum of electronic and thermal Free Energies -1176.391728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8246 4.4801 -3.0054 5.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9447 -102.0781 -119.5104 8.7849 -4.7371 7.3906

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