GENERAL INFO

Title: 000132086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 5 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: -1751.26590143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0781 -1.0067 -3.9555 7.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8478 -198.1661 -195.5057 -35.7970 -0.4207 5.7554

JOB |

Energies

Energy Value Units
SCF Done: -1751.26590656 Eh
Zero-point correction 0.485028 Eh
Thermal correction to Energy 0.516602 Eh
Thermal correction to Enthalpy 0.517546 Eh
Thermal correction to Gibbs Free Energy 0.417715 Eh
Sum of electronic and zero-point Energies -1750.780879 Eh
Sum of electronic and thermal Energies -1750.749304 Eh
Sum of electronic and thermal Enthalpies -1750.748360 Eh
Sum of electronic and thermal Free Energies -1750.848191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0576 -0.9349 4.0063 7.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7863 -202.3640 -195.4604 32.5396 -4.5897 -5.4231

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