GENERAL INFO

Title: 000193098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1656.85187440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0417 4.7950 -1.9607 9.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5205 -183.1706 -179.3231 13.8834 -6.7791 -3.0260

JOB |

Energies

Energy Value Units
SCF Done: -1656.85184592 Eh
Zero-point correction 0.438202 Eh
Thermal correction to Energy 0.468462 Eh
Thermal correction to Enthalpy 0.469406 Eh
Thermal correction to Gibbs Free Energy 0.373585 Eh
Sum of electronic and zero-point Energies -1656.413644 Eh
Sum of electronic and thermal Energies -1656.383384 Eh
Sum of electronic and thermal Enthalpies -1656.382440 Eh
Sum of electronic and thermal Free Energies -1656.478261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4173 3.0315 5.2252 9.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0911 -185.7815 -180.0459 -3.4398 -12.2430 -3.5596

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