GENERAL INFO

Title: 000166390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 6 O 2 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: -1728.91950901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3288 0.0094 2.0910 2.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6932 -208.5342 -198.7604 24.4119 3.5946 9.5250

JOB |

Energies

Energy Value Units
SCF Done: -1728.91938164 Eh
Zero-point correction 0.444343 Eh
Thermal correction to Energy 0.477819 Eh
Thermal correction to Enthalpy 0.478763 Eh
Thermal correction to Gibbs Free Energy 0.375320 Eh
Sum of electronic and zero-point Energies -1728.475038 Eh
Sum of electronic and thermal Energies -1728.441563 Eh
Sum of electronic and thermal Enthalpies -1728.440618 Eh
Sum of electronic and thermal Free Energies -1728.544062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2436 0.1143 -2.1396 2.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7621 -204.0496 -198.9026 -31.5980 -0.7613 8.4210

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