GENERAL INFO

Title: amicarbazone_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245585
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19N5O2
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

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Energies

Energy Value Units
SCF Done: -817.021720280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1262 8.0751 -0.3585 9.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3009 -120.6004 -101.0039 -13.1617 0.2322 0.8977

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Energies

Energy Value Units
SCF Done: -817.021720280 Eh
Zero-point correction 0.303052 Eh
Thermal correction to Energy 0.321820 Eh
Thermal correction to Enthalpy 0.322764 Eh
Thermal correction to Gibbs Free Energy 0.256108 Eh
Sum of electronic and zero-point Energies -816.718668 Eh
Sum of electronic and thermal Energies -816.699900 Eh
Sum of electronic and thermal Enthalpies -816.698956 Eh
Sum of electronic and thermal Free Energies -816.765612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1262 8.0751 -0.3585 9.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3009 -120.6004 -101.0039 -13.1617 0.2322 0.8977

JOB |

Energies

Energy Value Units
SCF Done: -817.021720280 Eh

Energy Value Units
HF -817.0217203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1262 8.0751 -0.3585 9.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3009 -120.6004 -101.0039 -13.1617 0.2322 0.8977

JOB |

Energies

Energy Value Units
SCF Done: -817.021720280 Eh

Energy Value Units
HF -817.0217203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1262 8.0751 -0.3585 9.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3009 -120.6004 -101.0039 -13.1617 0.2322 0.8977

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -817.074944040 Eh

Energy Value Units
HF -817.074944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1489 8.1073 -0.3714 9.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0617 -120.4554 -100.7066 -12.9248 0.1450 0.8958

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