GENERAL INFO

Title: fenpyrazamine_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432319
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21N3O2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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: -1373.68092184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3904 -2.1009 -1.8238 3.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4547 -143.0064 -145.8637 -9.2738 -5.7997 -5.1609

JOB |

Energies

Energy Value Units
SCF Done: -1373.68092184 Eh
Zero-point correction 0.356770 Eh
Thermal correction to Energy 0.380094 Eh
Thermal correction to Enthalpy 0.381039 Eh
Thermal correction to Gibbs Free Energy 0.303420 Eh
Sum of electronic and zero-point Energies -1373.324152 Eh
Sum of electronic and thermal Energies -1373.300828 Eh
Sum of electronic and thermal Enthalpies -1373.299883 Eh
Sum of electronic and thermal Free Energies -1373.377502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3904 -2.1009 -1.8238 3.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4546 -143.0064 -145.8636 -9.2738 -5.7997 -5.1609

JOB |

Energies

Energy Value Units
SCF Done: -1373.68092184 Eh

Energy Value Units
HF -1373.6809218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3904 -2.1009 -1.8238 3.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4547 -143.0064 -145.8637 -9.2738 -5.7997 -5.1609

JOB |

Energies

Energy Value Units
SCF Done: -1373.68092184 Eh

Energy Value Units
HF -1373.6809218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3904 -2.1009 -1.8238 3.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4547 -143.0064 -145.8637 -9.2738 -5.7997 -5.1609

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1373.75453973 Eh

Energy Value Units
HF -1373.7545397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4097 -2.0620 -1.8032 3.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5195 -142.8234 -145.5219 -8.9512 -5.7088 -5.0189

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