GENERAL INFO

Title: fenpyrazamine_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432311
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1373.69720639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0254 -6.0624 2.7078 7.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7331 -149.2772 -139.0889 18.4989 -5.6927 5.2887

JOB |

Energies

Energy Value Units
SCF Done: -1373.69720639 Eh
Zero-point correction 0.355103 Eh
Thermal correction to Energy 0.378850 Eh
Thermal correction to Enthalpy 0.379794 Eh
Thermal correction to Gibbs Free Energy 0.300874 Eh
Sum of electronic and zero-point Energies -1373.342104 Eh
Sum of electronic and thermal Energies -1373.318357 Eh
Sum of electronic and thermal Enthalpies -1373.317413 Eh
Sum of electronic and thermal Free Energies -1373.396333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0254 -6.0624 2.7078 7.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7331 -149.2772 -139.0889 18.4989 -5.6927 5.2887

JOB |

Energies

Energy Value Units
SCF Done: -1373.69720639 Eh

Energy Value Units
HF -1373.6972064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0254 -6.0624 2.7078 7.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7331 -149.2772 -139.0889 18.4989 -5.6927 5.2887

JOB |

Energies

Energy Value Units
SCF Done: -1373.69720639 Eh

Energy Value Units
HF -1373.6972064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0254 -6.0624 2.7078 7.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7331 -149.2772 -139.0889 18.4989 -5.6927 5.2887

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1373.76962145 Eh

Energy Value Units
HF -1373.7696215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0667 -5.9870 2.6454 7.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8334 -148.9395 -138.8600 18.4191 -5.9238 5.2132

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