GENERAL INFO

Title: amicarbazone_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403242
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: -817.024992699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9164 7.3040 -0.2995 8.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0605 -119.4332 -101.1573 -12.1624 -0.3171 0.8194

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Energies

Energy Value Units
SCF Done: -817.024992698 Eh
Zero-point correction 0.303402 Eh
Thermal correction to Energy 0.322098 Eh
Thermal correction to Enthalpy 0.323042 Eh
Thermal correction to Gibbs Free Energy 0.256702 Eh
Sum of electronic and zero-point Energies -816.721591 Eh
Sum of electronic and thermal Energies -816.702895 Eh
Sum of electronic and thermal Enthalpies -816.701951 Eh
Sum of electronic and thermal Free Energies -816.768291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9164 7.3040 -0.2995 8.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0605 -119.4331 -101.1573 -12.1624 -0.3171 0.8194

JOB |

Energies

Energy Value Units
SCF Done: -817.024992698 Eh

Energy Value Units
HF -817.0249927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9164 7.3040 -0.2995 8.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0605 -119.4332 -101.1573 -12.1624 -0.3171 0.8194

JOB |

Energies

Energy Value Units
SCF Done: -817.024992698 Eh

Energy Value Units
HF -817.0249927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9164 7.3040 -0.2995 8.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0605 -119.4332 -101.1573 -12.1624 -0.3171 0.8194

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -817.078377356 Eh

Energy Value Units
HF -817.0783774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9273 7.3251 -0.3090 8.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8815 -119.2591 -100.8719 -11.8963 -0.3820 0.8154

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