GENERAL INFO

Title: 000213685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2S2
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: -1219.32344246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4325 0.8847 -0.1706 4.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6483 -86.6932 -91.1392 4.8774 -3.0633 0.5983

JOB |

Energies

Energy Value Units
SCF Done: -1219.32344967 Eh
Zero-point correction 0.232526 Eh
Thermal correction to Energy 0.246500 Eh
Thermal correction to Enthalpy 0.247444 Eh
Thermal correction to Gibbs Free Energy 0.191781 Eh
Sum of electronic and zero-point Energies -1219.090924 Eh
Sum of electronic and thermal Energies -1219.076950 Eh
Sum of electronic and thermal Enthalpies -1219.076006 Eh
Sum of electronic and thermal Free Energies -1219.131669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3990 1.0474 0.0940 4.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6960 -87.1668 -90.9851 -4.8592 -3.1554 -0.2246

Report data Creative Commons License
This HTML file Creative Commons License