GENERAL INFO

Title: fenpyrazamine_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432315
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: -1373.70395751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7116 -3.4572 -3.6106 6.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4189 -141.1610 -145.1811 13.3207 9.4019 -7.1151

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Energies

Energy Value Units
SCF Done: -1373.70395751 Eh
Zero-point correction 0.355338 Eh
Thermal correction to Energy 0.379008 Eh
Thermal correction to Enthalpy 0.379952 Eh
Thermal correction to Gibbs Free Energy 0.301325 Eh
Sum of electronic and zero-point Energies -1373.348620 Eh
Sum of electronic and thermal Energies -1373.324950 Eh
Sum of electronic and thermal Enthalpies -1373.324005 Eh
Sum of electronic and thermal Free Energies -1373.402633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7116 -3.4572 -3.6106 6.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4189 -141.1610 -145.1811 13.3207 9.4019 -7.1151

JOB |

Energies

Energy Value Units
SCF Done: -1373.70395751 Eh

Energy Value Units
HF -1373.7039575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7116 -3.4572 -3.6106 6.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4189 -141.1610 -145.1811 13.3207 9.4019 -7.1151

JOB |

Energies

Energy Value Units
SCF Done: -1373.70395751 Eh

Energy Value Units
HF -1373.7039575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7116 -3.4572 -3.6106 6.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4189 -141.1610 -145.1811 13.3207 9.4019 -7.1151

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1373.77650725 Eh

Energy Value Units
HF -1373.7765072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7365 -3.4148 -3.5795 6.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4609 -141.0307 -144.8659 13.0701 9.3055 -6.9766

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