GENERAL INFO

Title: 000036826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 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: -1523.03982299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1394 -0.5243 1.4945 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8454 -139.1354 -123.1203 0.9085 1.3187 -4.8884

JOB |

Energies

Energy Value Units
SCF Done: -1523.03979178 Eh
Zero-point correction 0.287202 Eh
Thermal correction to Energy 0.307070 Eh
Thermal correction to Enthalpy 0.308015 Eh
Thermal correction to Gibbs Free Energy 0.236109 Eh
Sum of electronic and zero-point Energies -1522.752589 Eh
Sum of electronic and thermal Energies -1522.732721 Eh
Sum of electronic and thermal Enthalpies -1522.731777 Eh
Sum of electronic and thermal Free Energies -1522.803683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1448 0.0550 1.5722 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7305 -140.3754 -122.0482 2.0854 0.1048 1.2084

Report data Creative Commons License
This HTML file Creative Commons License