GENERAL INFO

Title: amicarbazone_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245588
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

JOB |

Energies

Energy Value Units
SCF Done: -817.021749784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9669 5.4867 -0.0083 6.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2015 -115.3343 -101.1069 1.8029 0.0597 -0.0171

JOB |

Energies

Energy Value Units
SCF Done: -817.021749784 Eh
Zero-point correction 0.303088 Eh
Thermal correction to Energy 0.321807 Eh
Thermal correction to Enthalpy 0.322751 Eh
Thermal correction to Gibbs Free Energy 0.256620 Eh
Sum of electronic and zero-point Energies -816.718662 Eh
Sum of electronic and thermal Energies -816.699943 Eh
Sum of electronic and thermal Enthalpies -816.698999 Eh
Sum of electronic and thermal Free Energies -816.765130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9669 5.4867 -0.0083 6.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2015 -115.3343 -101.1069 1.8029 0.0597 -0.0171

JOB |

Energies

Energy Value Units
SCF Done: -817.021749784 Eh

Energy Value Units
HF -817.0217498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9669 5.4867 -0.0083 6.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2015 -115.3343 -101.1069 1.8029 0.0597 -0.0171

JOB |

Energies

Energy Value Units
SCF Done: -817.021749784 Eh

Energy Value Units
HF -817.0217498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9669 5.4867 -0.0083 6.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2015 -115.3343 -101.1069 1.8029 0.0597 -0.0171

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -817.075072900 Eh

Energy Value Units
HF -817.0750729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0546 5.4154 -0.0080 6.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0051 -115.0106 -100.8358 1.8700 0.0573 -0.0165

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