GENERAL INFO

Title: 000233669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2S
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: -1092.49722225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2994 0.0402 1.4294 1.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8415 -119.4014 -110.7505 3.9315 -5.3948 2.0405

JOB |

Energies

Energy Value Units
SCF Done: -1092.49717375 Eh
Zero-point correction 0.363077 Eh
Thermal correction to Energy 0.382302 Eh
Thermal correction to Enthalpy 0.383246 Eh
Thermal correction to Gibbs Free Energy 0.312443 Eh
Sum of electronic and zero-point Energies -1092.134097 Eh
Sum of electronic and thermal Energies -1092.114872 Eh
Sum of electronic and thermal Enthalpies -1092.113928 Eh
Sum of electronic and thermal Free Energies -1092.184730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3043 0.0540 1.4278 1.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5338 -119.1382 -110.5040 3.7189 4.6614 -1.1632

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