GENERAL INFO

Title: pefurazoate_CONF401_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432039
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H23N3O4
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: -1165.28587365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1977 -4.3887 2.4343 5.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1915 -160.3315 -167.4033 10.0735 1.9458 2.9983

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Energies

Energy Value Units
SCF Done: -1165.28587365 Eh
Zero-point correction 0.394008 Eh
Thermal correction to Energy 0.418687 Eh
Thermal correction to Enthalpy 0.419631 Eh
Thermal correction to Gibbs Free Energy 0.336027 Eh
Sum of electronic and zero-point Energies -1164.891865 Eh
Sum of electronic and thermal Energies -1164.867187 Eh
Sum of electronic and thermal Enthalpies -1164.866243 Eh
Sum of electronic and thermal Free Energies -1164.949847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1977 -4.3887 2.4343 5.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1915 -160.3315 -167.4033 10.0735 1.9458 2.9984

JOB |

Energies

Energy Value Units
SCF Done: -1165.28587365 Eh

Energy Value Units
HF -1165.2858737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1977 -4.3887 2.4343 5.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1915 -160.3315 -167.4033 10.0735 1.9458 2.9983

JOB |

Energies

Energy Value Units
SCF Done: -1165.28587365 Eh

Energy Value Units
HF -1165.2858737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1977 -4.3887 2.4343 5.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1915 -160.3315 -167.4033 10.0735 1.9458 2.9983

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1165.36479113 Eh

Energy Value Units
HF -1165.3647911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1432 -4.2644 2.3637 5.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4974 -160.0609 -166.8537 10.0734 1.7243 3.1659

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