GENERAL INFO

Title: 000007228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 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: -1410.78009189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5084 -0.7218 -1.8328 2.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6640 -114.5611 -118.4452 -1.6249 -2.9992 2.2630

JOB |

Energies

Energy Value Units
SCF Done: -1410.78012703 Eh
Zero-point correction 0.282120 Eh
Thermal correction to Energy 0.300616 Eh
Thermal correction to Enthalpy 0.301560 Eh
Thermal correction to Gibbs Free Energy 0.234078 Eh
Sum of electronic and zero-point Energies -1410.498007 Eh
Sum of electronic and thermal Energies -1410.479511 Eh
Sum of electronic and thermal Enthalpies -1410.478567 Eh
Sum of electronic and thermal Free Energies -1410.546049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3838 1.2276 1.5756 2.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2249 -113.4157 -119.3456 1.8000 1.6282 1.0228

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