GENERAL INFO

Title: fenpyrazamine_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432312
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: -1373.69599238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9854 -5.8762 -1.6773 7.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3216 -149.7256 -138.1237 -12.9306 -5.8470 -6.6748

JOB |

Energies

Energy Value Units
SCF Done: -1373.69599238 Eh
Zero-point correction 0.355004 Eh
Thermal correction to Energy 0.378663 Eh
Thermal correction to Enthalpy 0.379607 Eh
Thermal correction to Gibbs Free Energy 0.301148 Eh
Sum of electronic and zero-point Energies -1373.340988 Eh
Sum of electronic and thermal Energies -1373.317329 Eh
Sum of electronic and thermal Enthalpies -1373.316385 Eh
Sum of electronic and thermal Free Energies -1373.394844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9854 -5.8762 -1.6773 7.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3217 -149.7256 -138.1237 -12.9306 -5.8471 -6.6748

JOB |

Energies

Energy Value Units
SCF Done: -1373.69599238 Eh

Energy Value Units
HF -1373.6959924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9854 -5.8762 -1.6773 7.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3216 -149.7256 -138.1237 -12.9306 -5.8470 -6.6748

JOB |

Energies

Energy Value Units
SCF Done: -1373.69599238 Eh

Energy Value Units
HF -1373.6959924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9854 -5.8762 -1.6773 7.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3216 -149.7256 -138.1237 -12.9306 -5.8470 -6.6748

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1373.76860213 Eh

Energy Value Units
HF -1373.7686021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0404 -5.8221 -1.6469 7.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3350 -149.3724 -137.8792 -12.8091 -5.9586 -6.5865

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