GENERAL INFO

Title: 000165002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 1 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: -1319.85074577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2049 0.5593 -1.7862 2.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3861 -127.4618 -149.5205 8.3340 0.5842 8.4989

JOB |

Energies

Energy Value Units
SCF Done: -1319.85070068 Eh
Zero-point correction 0.388157 Eh
Thermal correction to Energy 0.411269 Eh
Thermal correction to Enthalpy 0.412213 Eh
Thermal correction to Gibbs Free Energy 0.334644 Eh
Sum of electronic and zero-point Energies -1319.462544 Eh
Sum of electronic and thermal Energies -1319.439432 Eh
Sum of electronic and thermal Enthalpies -1319.438488 Eh
Sum of electronic and thermal Free Energies -1319.516057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9747 1.1674 -1.7599 2.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7844 -123.1853 -149.2300 5.3722 -1.8404 8.1571

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