GENERAL INFO

Title: fenpyrazamine_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432317
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1373.70433683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8663 -4.8708 -1.2267 6.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3346 -147.8096 -138.6468 15.7404 2.9218 -2.9152

JOB |

Energies

Energy Value Units
SCF Done: -1373.70433683 Eh
Zero-point correction 0.355257 Eh
Thermal correction to Energy 0.378946 Eh
Thermal correction to Enthalpy 0.379890 Eh
Thermal correction to Gibbs Free Energy 0.301135 Eh
Sum of electronic and zero-point Energies -1373.349080 Eh
Sum of electronic and thermal Energies -1373.325391 Eh
Sum of electronic and thermal Enthalpies -1373.324446 Eh
Sum of electronic and thermal Free Energies -1373.403202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8663 -4.8708 -1.2267 6.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3346 -147.8096 -138.6468 15.7404 2.9218 -2.9152

JOB |

Energies

Energy Value Units
SCF Done: -1373.70433683 Eh

Energy Value Units
HF -1373.7043368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8663 -4.8708 -1.2267 6.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3346 -147.8096 -138.6468 15.7404 2.9218 -2.9152

JOB |

Energies

Energy Value Units
SCF Done: -1373.70433683 Eh

Energy Value Units
HF -1373.7043368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8663 -4.8708 -1.2267 6.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3346 -147.8096 -138.6468 15.7404 2.9218 -2.9152

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1373.77690523 Eh

Energy Value Units
HF -1373.7769052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8867 -4.8018 -1.1872 6.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4743 -147.5278 -138.4021 15.5530 3.1174 -2.8558

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