GENERAL INFO

Title: 000191295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 4 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1272.86164453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8534 1.1210 -4.0401 8.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9589 -116.0020 -109.8233 14.0144 -1.4165 -1.5045

JOB |

Energies

Energy Value Units
SCF Done: -1272.86164426 Eh
Zero-point correction 0.312886 Eh
Thermal correction to Energy 0.334118 Eh
Thermal correction to Enthalpy 0.335062 Eh
Thermal correction to Gibbs Free Energy 0.259916 Eh
Sum of electronic and zero-point Energies -1272.548759 Eh
Sum of electronic and thermal Energies -1272.527526 Eh
Sum of electronic and thermal Enthalpies -1272.526582 Eh
Sum of electronic and thermal Free Energies -1272.601728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3982 4.3709 2.3326 8.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2138 -109.4651 -116.1022 -5.7741 6.7048 3.5445

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