GENERAL INFO

Title: 000007230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1332.28896891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7065 0.8790 -1.9926 2.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6644 -99.9764 -110.6658 -2.8315 0.7614 -1.2323

JOB |

Energies

Energy Value Units
SCF Done: -1332.28895520 Eh
Zero-point correction 0.226370 Eh
Thermal correction to Energy 0.242101 Eh
Thermal correction to Enthalpy 0.243046 Eh
Thermal correction to Gibbs Free Energy 0.182461 Eh
Sum of electronic and zero-point Energies -1332.062585 Eh
Sum of electronic and thermal Energies -1332.046854 Eh
Sum of electronic and thermal Enthalpies -1332.045910 Eh
Sum of electronic and thermal Free Energies -1332.106494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8809 1.7822 1.1362 2.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0847 -100.4607 -108.2699 2.3839 0.8605 -2.9708

Report data Creative Commons License
This HTML file Creative Commons License