GENERAL INFO

Title: 000185189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1521.85928199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1730 3.3463 0.6561 4.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0484 -123.2497 -128.7364 -9.5109 3.1623 -2.7371

JOB |

Energies

Energy Value Units
SCF Done: -1521.85924810 Eh
Zero-point correction 0.263717 Eh
Thermal correction to Energy 0.282520 Eh
Thermal correction to Enthalpy 0.283465 Eh
Thermal correction to Gibbs Free Energy 0.214317 Eh
Sum of electronic and zero-point Energies -1521.595531 Eh
Sum of electronic and thermal Energies -1521.576728 Eh
Sum of electronic and thermal Enthalpies -1521.575784 Eh
Sum of electronic and thermal Free Energies -1521.644931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2190 -2.2158 -2.5347 4.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2726 -129.9623 -123.4052 -7.3191 -8.2305 1.4634

Report data Creative Commons License
This HTML file Creative Commons License