GENERAL INFO

Title: 000125596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 4 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: -1696.18007406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3133 3.1266 -0.7775 3.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7020 -186.4165 -185.1117 12.5504 0.7382 2.4505

JOB |

Energies

Energy Value Units
SCF Done: -1696.17994513 Eh
Zero-point correction 0.471693 Eh
Thermal correction to Energy 0.501296 Eh
Thermal correction to Enthalpy 0.502240 Eh
Thermal correction to Gibbs Free Energy 0.407228 Eh
Sum of electronic and zero-point Energies -1695.708252 Eh
Sum of electronic and thermal Energies -1695.678649 Eh
Sum of electronic and thermal Enthalpies -1695.677705 Eh
Sum of electronic and thermal Free Energies -1695.772717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2209 -2.9738 -1.2600 3.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8993 -185.5052 -185.8646 10.7873 0.7104 -2.3909

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