GENERAL INFO

Title: 000128562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 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: -1082.91829742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7918 -0.8711 -1.1903 1.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2754 -102.8581 -113.0164 -2.0779 -1.7804 1.2913

JOB |

Energies

Energy Value Units
SCF Done: -1082.91830481 Eh
Zero-point correction 0.265117 Eh
Thermal correction to Energy 0.282072 Eh
Thermal correction to Enthalpy 0.283016 Eh
Thermal correction to Gibbs Free Energy 0.217660 Eh
Sum of electronic and zero-point Energies -1082.653187 Eh
Sum of electronic and thermal Energies -1082.636233 Eh
Sum of electronic and thermal Enthalpies -1082.635289 Eh
Sum of electronic and thermal Free Energies -1082.700645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8935 -1.0092 0.9931 1.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4832 -103.2150 -113.0834 1.8545 -0.7098 0.6102

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