GENERAL INFO

Title: fenpyrazamine_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432310
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: -1373.69624021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8095 -4.7429 3.9835 7.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4984 -137.7377 -151.4168 8.4906 -11.4554 13.2595

JOB |

Energies

Energy Value Units
SCF Done: -1373.69624021 Eh
Zero-point correction 0.355006 Eh
Thermal correction to Energy 0.378607 Eh
Thermal correction to Enthalpy 0.379551 Eh
Thermal correction to Gibbs Free Energy 0.301526 Eh
Sum of electronic and zero-point Energies -1373.341234 Eh
Sum of electronic and thermal Energies -1373.317633 Eh
Sum of electronic and thermal Enthalpies -1373.316689 Eh
Sum of electronic and thermal Free Energies -1373.394714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8095 -4.7429 3.9835 7.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4984 -137.7377 -151.4168 8.4906 -11.4554 13.2595

JOB |

Energies

Energy Value Units
SCF Done: -1373.69624021 Eh

Energy Value Units
HF -1373.6962402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8095 -4.7429 3.9835 7.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4984 -137.7377 -151.4168 8.4906 -11.4554 13.2595

JOB |

Energies

Energy Value Units
SCF Done: -1373.69624021 Eh

Energy Value Units
HF -1373.6962402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8095 -4.7429 3.9835 7.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4984 -137.7377 -151.4168 8.4906 -11.4554 13.2595

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1373.76887019 Eh

Energy Value Units
HF -1373.7688702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8636 -4.6978 3.9240 7.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4883 -137.7327 -150.8297 8.3978 -11.5135 12.9730

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