GENERAL INFO

Title: amicarbazone_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403239
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: -817.021720166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1260 8.0751 -0.3666 9.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2985 -120.6010 -101.0050 -13.1631 0.2402 0.9034

JOB |

Energies

Energy Value Units
SCF Done: -817.021720166 Eh
Zero-point correction 0.303058 Eh
Thermal correction to Energy 0.321822 Eh
Thermal correction to Enthalpy 0.322767 Eh
Thermal correction to Gibbs Free Energy 0.256144 Eh
Sum of electronic and zero-point Energies -816.718662 Eh
Sum of electronic and thermal Energies -816.699898 Eh
Sum of electronic and thermal Enthalpies -816.698954 Eh
Sum of electronic and thermal Free Energies -816.765576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1260 8.0751 -0.3666 9.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2985 -120.6010 -101.0050 -13.1631 0.2402 0.9034

JOB |

Energies

Energy Value Units
SCF Done: -817.021720166 Eh

Energy Value Units
HF -817.0217202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1260 8.0751 -0.3666 9.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2985 -120.6010 -101.0050 -13.1631 0.2402 0.9034

JOB |

Energies

Energy Value Units
SCF Done: -817.021720166 Eh

Energy Value Units
HF -817.0217202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1260 8.0751 -0.3666 9.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2985 -120.6010 -101.0050 -13.1631 0.2402 0.9034

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -817.074943703 Eh

Energy Value Units
HF -817.0749437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1488 8.1072 -0.3797 9.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0593 -120.4561 -100.7075 -12.9265 0.1535 0.9015

Report data Creative Commons License
This HTML file Creative Commons License