GENERAL INFO

Title: 000056899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1476.88660769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0295 -0.6806 2.5945 7.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7975 -166.4953 -164.6719 4.9246 5.3929 -0.2716

JOB |

Energies

Energy Value Units
SCF Done: -1476.88653420 Eh
Zero-point correction 0.504536 Eh
Thermal correction to Energy 0.530889 Eh
Thermal correction to Enthalpy 0.531834 Eh
Thermal correction to Gibbs Free Energy 0.447603 Eh
Sum of electronic and zero-point Energies -1476.381998 Eh
Sum of electronic and thermal Energies -1476.355645 Eh
Sum of electronic and thermal Enthalpies -1476.354701 Eh
Sum of electronic and thermal Free Energies -1476.438931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9781 1.0221 2.6227 7.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3870 -166.5490 -164.6577 5.1901 -4.4976 0.6338

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