GENERAL INFO

Title: 000001331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 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: -1482.12273992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6823 -1.8889 -2.1599 2.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0359 -115.2918 -122.2176 -6.4015 -6.2042 11.9146

JOB |

Energies

Energy Value Units
SCF Done: -1482.12272896 Eh
Zero-point correction 0.287373 Eh
Thermal correction to Energy 0.308092 Eh
Thermal correction to Enthalpy 0.309036 Eh
Thermal correction to Gibbs Free Energy 0.232537 Eh
Sum of electronic and zero-point Energies -1481.835356 Eh
Sum of electronic and thermal Energies -1481.814637 Eh
Sum of electronic and thermal Enthalpies -1481.813693 Eh
Sum of electronic and thermal Free Energies -1481.890192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7726 -2.4079 -1.5170 2.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8425 -109.1373 -128.1128 -10.9073 -1.1252 7.6480

Report data Creative Commons License
This HTML file Creative Commons License