GENERAL INFO

Title: 000113673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 S 1
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: -1065.72822056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6655 -0.1416 -2.0231 2.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3901 -97.1591 -102.8027 -5.9168 10.2806 -2.8522

JOB |

Energies

Energy Value Units
SCF Done: -1065.72822326 Eh
Zero-point correction 0.256084 Eh
Thermal correction to Energy 0.272675 Eh
Thermal correction to Enthalpy 0.273619 Eh
Thermal correction to Gibbs Free Energy 0.210884 Eh
Sum of electronic and zero-point Energies -1065.472139 Eh
Sum of electronic and thermal Energies -1065.455549 Eh
Sum of electronic and thermal Enthalpies -1065.454604 Eh
Sum of electronic and thermal Free Energies -1065.517340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3017 -1.1524 -1.9648 2.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8928 -105.6491 -101.7301 -10.8478 -0.2822 1.8735

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