GENERAL INFO

Title: 000134030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -950.378579199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6218 3.5963 -2.7803 5.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1912 -81.9998 -96.4204 16.7937 -1.9085 -4.5244

JOB |

Energies

Energy Value Units
SCF Done: -950.378556239 Eh
Zero-point correction 0.215869 Eh
Thermal correction to Energy 0.230418 Eh
Thermal correction to Enthalpy 0.231362 Eh
Thermal correction to Gibbs Free Energy 0.171658 Eh
Sum of electronic and zero-point Energies -950.162687 Eh
Sum of electronic and thermal Energies -950.148138 Eh
Sum of electronic and thermal Enthalpies -950.147194 Eh
Sum of electronic and thermal Free Energies -950.206898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6640 -4.4119 0.9868 5.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4207 -81.3163 -97.0000 -17.3882 -5.2499 2.3879

Report data Creative Commons License
This HTML file Creative Commons License