GENERAL INFO

Title: fenpyrazamine_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432314
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: -1373.70353880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5816 -3.1394 4.0093 6.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9299 -133.2813 -152.2971 9.2448 -10.0974 8.5105

JOB |

Energies

Energy Value Units
SCF Done: -1373.70353880 Eh
Zero-point correction 0.355067 Eh
Thermal correction to Energy 0.378852 Eh
Thermal correction to Enthalpy 0.379796 Eh
Thermal correction to Gibbs Free Energy 0.300744 Eh
Sum of electronic and zero-point Energies -1373.348472 Eh
Sum of electronic and thermal Energies -1373.324687 Eh
Sum of electronic and thermal Enthalpies -1373.323743 Eh
Sum of electronic and thermal Free Energies -1373.402795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5816 -3.1394 4.0093 6.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9299 -133.2813 -152.2971 9.2448 -10.0974 8.5105

JOB |

Energies

Energy Value Units
SCF Done: -1373.70353880 Eh

Energy Value Units
HF -1373.7035388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5816 -3.1394 4.0093 6.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9299 -133.2813 -152.2971 9.2448 -10.0974 8.5105

JOB |

Energies

Energy Value Units
SCF Done: -1373.70353880 Eh

Energy Value Units
HF -1373.7035388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5816 -3.1394 4.0093 6.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9299 -133.2813 -152.2971 9.2448 -10.0974 8.5105

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1373.77620781 Eh

Energy Value Units
HF -1373.7762078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6124 -3.0875 3.9350 6.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9213 -133.5057 -151.6770 9.2345 -10.1003 8.2694

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