GENERAL INFO

Title: 000051521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 5 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: -1176.27060846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1935 0.0310 -0.1164 7.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8215 -100.1917 -125.8166 5.0642 0.1265 1.3524

JOB |

Energies

Energy Value Units
SCF Done: -1176.27058072 Eh
Zero-point correction 0.285631 Eh
Thermal correction to Energy 0.303720 Eh
Thermal correction to Enthalpy 0.304665 Eh
Thermal correction to Gibbs Free Energy 0.238764 Eh
Sum of electronic and zero-point Energies -1175.984950 Eh
Sum of electronic and thermal Energies -1175.966860 Eh
Sum of electronic and thermal Enthalpies -1175.965916 Eh
Sum of electronic and thermal Free Energies -1176.031817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9722 1.7727 -0.0059 7.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2709 -104.7574 -125.8868 -13.6590 -0.0265 0.0085

Report data Creative Commons License
This HTML file Creative Commons License