GENERAL INFO

Title: 000240880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3S
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: -1065.72446643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4353 -4.7970 1.0016 5.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7644 -110.8298 -104.7492 -8.2844 1.9879 1.0544

JOB |

Energies

Energy Value Units
SCF Done: -1065.72444110 Eh
Zero-point correction 0.254041 Eh
Thermal correction to Energy 0.270216 Eh
Thermal correction to Enthalpy 0.271160 Eh
Thermal correction to Gibbs Free Energy 0.208419 Eh
Sum of electronic and zero-point Energies -1065.470400 Eh
Sum of electronic and thermal Energies -1065.454226 Eh
Sum of electronic and thermal Enthalpies -1065.453281 Eh
Sum of electronic and thermal Free Energies -1065.516022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4826 4.8657 -0.0103 5.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1423 -110.9862 -104.5819 7.8368 0.0704 0.0795

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