GENERAL INFO

Title: 000069762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 S 3
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: -1771.94268264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0008 -1.5187 1.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7180 -134.4435 -127.5798 -3.6436 -0.0043 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1771.94273433 Eh
Zero-point correction 0.308277 Eh
Thermal correction to Energy 0.325236 Eh
Thermal correction to Enthalpy 0.326180 Eh
Thermal correction to Gibbs Free Energy 0.261731 Eh
Sum of electronic and zero-point Energies -1771.634458 Eh
Sum of electronic and thermal Energies -1771.617498 Eh
Sum of electronic and thermal Enthalpies -1771.616554 Eh
Sum of electronic and thermal Free Energies -1771.681003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0007 1.5187 1.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1746 -133.9850 -126.8019 5.8720 0.0042 0.0000

Report data Creative Commons License
This HTML file Creative Commons License