GENERAL INFO

Title: Formetanate_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388373
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15N3O2
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: -743.171675185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0969 -4.8805 -1.9386 5.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0855 -82.9135 -100.3338 6.1926 -11.8473 5.5295

JOB |

Energies

Energy Value Units
SCF Done: -743.171675185 Eh
Zero-point correction 0.253210 Eh
Thermal correction to Energy 0.270063 Eh
Thermal correction to Enthalpy 0.271007 Eh
Thermal correction to Gibbs Free Energy 0.206306 Eh
Sum of electronic and zero-point Energies -742.918465 Eh
Sum of electronic and thermal Energies -742.901612 Eh
Sum of electronic and thermal Enthalpies -742.900668 Eh
Sum of electronic and thermal Free Energies -742.965369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0969 -4.8805 -1.9386 5.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0855 -82.9135 -100.3338 6.1926 -11.8473 5.5295

JOB |

Energies

Energy Value Units
SCF Done: -743.171675185 Eh

Energy Value Units
HF -743.1716752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0969 -4.8805 -1.9386 5.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0855 -82.9135 -100.3338 6.1926 -11.8473 5.5296

JOB |

Energies

Energy Value Units
SCF Done: -743.171675185 Eh

Energy Value Units
HF -743.1716752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0969 -4.8805 -1.9386 5.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0855 -82.9135 -100.3338 6.1926 -11.8473 5.5296

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -743.223630926 Eh

Energy Value Units
HF -743.2236309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1271 -4.8430 -2.0472 5.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1928 -83.1854 -99.9136 6.3003 -11.9510 5.4749

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