GENERAL INFO

Title: 000232713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138949
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: -1205.46929719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5708 -0.7187 1.5438 1.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9473 -131.4693 -127.5239 5.5413 -1.6738 0.2290

JOB |

Energies

Energy Value Units
SCF Done: -1205.46933280 Eh
Zero-point correction 0.357985 Eh
Thermal correction to Energy 0.378099 Eh
Thermal correction to Enthalpy 0.379044 Eh
Thermal correction to Gibbs Free Energy 0.305028 Eh
Sum of electronic and zero-point Energies -1205.111348 Eh
Sum of electronic and thermal Energies -1205.091233 Eh
Sum of electronic and thermal Enthalpies -1205.090289 Eh
Sum of electronic and thermal Free Energies -1205.164305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6390 0.7246 1.5137 1.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8467 -131.4344 -127.6585 5.5615 1.6027 -0.2024

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