GENERAL INFO

Title: 000121633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 2 S 2
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: -1613.87309932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3181 -4.9479 -2.2307 8.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6480 -131.4750 -132.1160 16.8936 10.5745 -0.9877

JOB |

Energies

Energy Value Units
SCF Done: -1613.87303131 Eh
Zero-point correction 0.264609 Eh
Thermal correction to Energy 0.282361 Eh
Thermal correction to Enthalpy 0.283305 Eh
Thermal correction to Gibbs Free Energy 0.216635 Eh
Sum of electronic and zero-point Energies -1613.608422 Eh
Sum of electronic and thermal Energies -1613.590670 Eh
Sum of electronic and thermal Enthalpies -1613.589726 Eh
Sum of electronic and thermal Free Energies -1613.656397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3449 5.3819 0.3936 8.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6455 -132.9058 -130.6924 -18.8150 -4.3981 0.6764

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