GENERAL INFO

Title: 000206652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2OS
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: -1051.09937783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6686 3.0887 0.3013 4.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2764 -106.4816 -106.4204 0.7896 2.9444 3.4988

JOB |

Energies

Energy Value Units
SCF Done: -1051.09936536 Eh
Zero-point correction 0.301841 Eh
Thermal correction to Energy 0.319687 Eh
Thermal correction to Enthalpy 0.320631 Eh
Thermal correction to Gibbs Free Energy 0.258296 Eh
Sum of electronic and zero-point Energies -1050.797524 Eh
Sum of electronic and thermal Energies -1050.779678 Eh
Sum of electronic and thermal Enthalpies -1050.778734 Eh
Sum of electronic and thermal Free Energies -1050.841069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6161 3.1360 -0.2724 4.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5416 -105.9044 -106.4471 -0.5590 3.1028 -3.4130

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