GENERAL INFO

Title: 000203306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 S 1
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: -1206.69581406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4465 0.0701 -0.6888 3.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6341 -132.3221 -130.7864 0.5047 -4.1264 4.7324

JOB |

Energies

Energy Value Units
SCF Done: -1206.69577546 Eh
Zero-point correction 0.377453 Eh
Thermal correction to Energy 0.399621 Eh
Thermal correction to Enthalpy 0.400565 Eh
Thermal correction to Gibbs Free Energy 0.324924 Eh
Sum of electronic and zero-point Energies -1206.318322 Eh
Sum of electronic and thermal Energies -1206.296155 Eh
Sum of electronic and thermal Enthalpies -1206.295210 Eh
Sum of electronic and thermal Free Energies -1206.370851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4673 0.1704 -0.5496 3.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0569 -128.6117 -134.6212 -1.6851 3.2155 -3.8591

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