GENERAL INFO

Title: 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315408
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C21H22N2O2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -1471.57901576 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1471.57901576 Eh
Zero-point correction 0.391010 Eh
Thermal correction to Energy 0.414039 Eh
Thermal correction to Enthalpy 0.414983 Eh
Thermal correction to Gibbs Free Energy 0.335847 Eh
Sum of electronic and zero-point Energies -1471.188006 Eh
Sum of electronic and thermal Energies -1471.164977 Eh
Sum of electronic and thermal Enthalpies -1471.164033 Eh
Sum of electronic and thermal Free Energies -1471.243169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3052 -2.9638 -0.1857 3.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2026 -159.2926 -148.7430 4.1986 3.5165 6.3374

JOB |

Energies

Energy Value Units
SCF Done: -1471.57901576 Eh

Energy Value Units
HF -1471.5790158 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1471.57901576 Eh

Energy Value Units
HF -1471.5790158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3052 -2.9638 -0.1857 3.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2026 -159.2926 -148.7430 4.1986 3.5165 6.3374

Report data Creative Commons License
This HTML file Creative Commons License