GENERAL INFO

Title: 000216882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O2S
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: -1217.15205054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3392 -0.4576 -1.6309 4.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3504 -121.5448 -132.1476 1.0483 2.9645 -4.1165

JOB |

Energies

Energy Value Units
SCF Done: -1217.15200152 Eh
Zero-point correction 0.283414 Eh
Thermal correction to Energy 0.302836 Eh
Thermal correction to Enthalpy 0.303780 Eh
Thermal correction to Gibbs Free Energy 0.232461 Eh
Sum of electronic and zero-point Energies -1216.868587 Eh
Sum of electronic and thermal Energies -1216.849166 Eh
Sum of electronic and thermal Enthalpies -1216.848222 Eh
Sum of electronic and thermal Free Energies -1216.919541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5482 0.9188 -0.4151 4.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5887 -129.9255 -120.7840 10.1632 -1.9026 2.4097

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