GENERAL INFO

Title: 000135933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 O 3 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: -1640.63773752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8452 -4.0089 7.0192 8.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8540 -159.1039 -181.0439 -11.0492 31.8576 -3.9811

JOB |

Energies

Energy Value Units
SCF Done: -1640.63772753 Eh
Zero-point correction 0.453635 Eh
Thermal correction to Energy 0.481282 Eh
Thermal correction to Enthalpy 0.482226 Eh
Thermal correction to Gibbs Free Energy 0.392854 Eh
Sum of electronic and zero-point Energies -1640.184092 Eh
Sum of electronic and thermal Energies -1640.156446 Eh
Sum of electronic and thermal Enthalpies -1640.155501 Eh
Sum of electronic and thermal Free Energies -1640.244873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9256 -4.4295 6.1971 8.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5839 -163.6631 -183.8714 -16.9013 28.1502 4.9101

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