GENERAL INFO

Title: fenpyrazamine_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432316
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: -1373.70293794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5725 -4.8654 3.0718 6.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1029 -140.7561 -146.6429 -14.9610 8.1450 9.4543

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Energies

Energy Value Units
SCF Done: -1373.70293794 Eh
Zero-point correction 0.355192 Eh
Thermal correction to Energy 0.379042 Eh
Thermal correction to Enthalpy 0.379987 Eh
Thermal correction to Gibbs Free Energy 0.300578 Eh
Sum of electronic and zero-point Energies -1373.347746 Eh
Sum of electronic and thermal Energies -1373.323896 Eh
Sum of electronic and thermal Enthalpies -1373.322951 Eh
Sum of electronic and thermal Free Energies -1373.402360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5725 -4.8654 3.0718 6.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1029 -140.7561 -146.6429 -14.9610 8.1450 9.4543

JOB |

Energies

Energy Value Units
SCF Done: -1373.70293794 Eh

Energy Value Units
HF -1373.7029379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5725 -4.8654 3.0718 6.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1029 -140.7561 -146.6429 -14.9610 8.1450 9.4543

JOB |

Energies

Energy Value Units
SCF Done: -1373.70293794 Eh

Energy Value Units
HF -1373.7029379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5725 -4.8654 3.0718 6.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1029 -140.7561 -146.6429 -14.9610 8.1450 9.4543

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1373.77551905 Eh

Energy Value Units
HF -1373.775519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5994 -4.8119 2.9821 6.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3065 -140.7276 -146.1040 -14.8328 8.2135 9.2120

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