GENERAL INFO

Title: amicarbazone_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403244
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -817.025223430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8790 4.9974 -0.0041 5.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9748 -114.5152 -101.3088 1.2403 0.0250 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -817.025223430 Eh
Zero-point correction 0.303535 Eh
Thermal correction to Energy 0.322125 Eh
Thermal correction to Enthalpy 0.323070 Eh
Thermal correction to Gibbs Free Energy 0.257468 Eh
Sum of electronic and zero-point Energies -816.721689 Eh
Sum of electronic and thermal Energies -816.703098 Eh
Sum of electronic and thermal Enthalpies -816.702154 Eh
Sum of electronic and thermal Free Energies -816.767755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8791 4.9974 -0.0041 5.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9748 -114.5152 -101.3088 1.2403 0.0250 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -817.025223430 Eh

Energy Value Units
HF -817.0252234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8790 4.9974 -0.0041 5.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9748 -114.5152 -101.3088 1.2403 0.0250 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -817.025223430 Eh

Energy Value Units
HF -817.0252234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8790 4.9974 -0.0041 5.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9748 -114.5152 -101.3088 1.2403 0.0250 -0.0068

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -817.078749983 Eh

Energy Value Units
HF -817.07875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9681 4.9235 -0.0040 5.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8116 -114.1707 -101.0446 1.3215 0.0240 -0.0066

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