GENERAL INFO

Title: 3prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315404
Program: Gaussian 16 ES64L-G16RevC.01
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
SCF Done: -1471.58537311 Eh

Energy Value Units
HF -1471.5853731 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1471.58537311 Eh
Zero-point correction 0.391511 Eh
Thermal correction to Energy 0.414340 Eh
Thermal correction to Enthalpy 0.415284 Eh
Thermal correction to Gibbs Free Energy 0.335672 Eh
Sum of electronic and zero-point Energies -1471.193862 Eh
Sum of electronic and thermal Energies -1471.171033 Eh
Sum of electronic and thermal Enthalpies -1471.170089 Eh
Sum of electronic and thermal Free Energies -1471.249701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4732 -2.9956 0.3977 3.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0899 -173.5888 -142.7928 -8.1428 -3.6780 21.0607

JOB |

Energies

Energy Value Units
SCF Done: -1471.58537311 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1471.58537311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4732 -2.9956 0.3977 3.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0899 -173.5888 -142.7928 -8.1428 -3.6780 21.0607

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