GENERAL INFO

Title: 000232263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2S
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: -1205.46912361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0960 0.1354 1.2374 1.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0205 -128.9906 -130.3034 4.2892 -5.8409 -3.9366

JOB |

Energies

Energy Value Units
SCF Done: -1205.46904296 Eh
Zero-point correction 0.357824 Eh
Thermal correction to Energy 0.377052 Eh
Thermal correction to Enthalpy 0.377996 Eh
Thermal correction to Gibbs Free Energy 0.307247 Eh
Sum of electronic and zero-point Energies -1205.111219 Eh
Sum of electronic and thermal Energies -1205.091991 Eh
Sum of electronic and thermal Enthalpies -1205.091047 Eh
Sum of electronic and thermal Free Energies -1205.161796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0422 0.2880 1.2142 1.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5874 -126.6428 -133.0412 6.0950 3.8867 2.5259

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