GENERAL INFO

Title: 000208846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 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: -1382.31498499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3320 -4.2053 -1.5072 5.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6446 -171.6134 -148.8608 -2.7441 -1.0681 -10.7794

JOB |

Energies

Energy Value Units
SCF Done: -1382.31499099 Eh
Zero-point correction 0.455232 Eh
Thermal correction to Energy 0.482012 Eh
Thermal correction to Enthalpy 0.482956 Eh
Thermal correction to Gibbs Free Energy 0.392340 Eh
Sum of electronic and zero-point Energies -1381.859759 Eh
Sum of electronic and thermal Energies -1381.832979 Eh
Sum of electronic and thermal Enthalpies -1381.832035 Eh
Sum of electronic and thermal Free Energies -1381.922651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3799 1.7964 -3.2762 5.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9568 -149.0382 -165.0769 4.1275 -7.0887 9.3725

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