GENERAL INFO

Title: 000259068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2S
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: -1209.07491801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4161 3.8331 1.4387 4.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4160 -159.4999 -131.0695 5.8910 5.0581 -4.8670

JOB |

Energies

Energy Value Units
SCF Done: -1209.07488203 Eh
Zero-point correction 0.425825 Eh
Thermal correction to Energy 0.447517 Eh
Thermal correction to Enthalpy 0.448461 Eh
Thermal correction to Gibbs Free Energy 0.372250 Eh
Sum of electronic and zero-point Energies -1208.649057 Eh
Sum of electronic and thermal Energies -1208.627365 Eh
Sum of electronic and thermal Enthalpies -1208.626421 Eh
Sum of electronic and thermal Free Energies -1208.702632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5463 -4.0776 -0.0996 4.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1843 -158.3845 -131.1804 -5.6387 -3.1132 4.9326

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