GENERAL INFO

Title: 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315386
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C21H22N2O2S
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies


Energy Value Units
HF -1471.6172483 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1471.61725768 Eh
Zero-point correction 0.390821 Eh
Thermal correction to Energy 0.412902 Eh
Thermal correction to Enthalpy 0.413846 Eh
Thermal correction to Gibbs Free Energy 0.338488 Eh
Sum of electronic and zero-point Energies -1471.226437 Eh
Sum of electronic and thermal Energies -1471.204356 Eh
Sum of electronic and thermal Enthalpies -1471.203412 Eh
Sum of electronic and thermal Free Energies -1471.278769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7945 -4.2525 -0.1538 4.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2368 -157.7561 -145.7312 5.4865 4.6184 8.0521

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