GENERAL INFO

Title: 000232254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2S
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: -1053.25066097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1483 0.6504 1.2048 1.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9874 -109.6941 -106.0365 -3.2280 -6.9239 3.0568

JOB |

Energies

Energy Value Units
SCF Done: -1053.25072727 Eh
Zero-point correction 0.334067 Eh
Thermal correction to Energy 0.351543 Eh
Thermal correction to Enthalpy 0.352487 Eh
Thermal correction to Gibbs Free Energy 0.286894 Eh
Sum of electronic and zero-point Energies -1052.916660 Eh
Sum of electronic and thermal Energies -1052.899185 Eh
Sum of electronic and thermal Enthalpies -1052.898241 Eh
Sum of electronic and thermal Free Energies -1052.963833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1611 -0.4753 1.2830 1.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9745 -110.4910 -104.9692 -2.0225 6.5350 -2.4407

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