GENERAL INFO

Title: amicarbazone_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403245
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

JOB |

Energies

Energy Value Units
SCF Done: -817.001556413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0133 3.3206 -0.0769 3.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6285 -111.0220 -101.8447 -1.6749 0.4158 -0.2514

JOB |

Energies

Energy Value Units
SCF Done: -817.001556413 Eh
Zero-point correction 0.304254 Eh
Thermal correction to Energy 0.322882 Eh
Thermal correction to Enthalpy 0.323826 Eh
Thermal correction to Gibbs Free Energy 0.257720 Eh
Sum of electronic and zero-point Energies -816.697303 Eh
Sum of electronic and thermal Energies -816.678674 Eh
Sum of electronic and thermal Enthalpies -816.677730 Eh
Sum of electronic and thermal Free Energies -816.743836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0133 3.3206 -0.0769 3.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6285 -111.0220 -101.8447 -1.6749 0.4158 -0.2514

JOB |

Energies

Energy Value Units
SCF Done: -817.001556413 Eh

Energy Value Units
HF -817.0015564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0133 3.3206 -0.0769 3.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6285 -111.0220 -101.8447 -1.6749 0.4158 -0.2514

JOB |

Energies

Energy Value Units
SCF Done: -817.001556413 Eh

Energy Value Units
HF -817.0015564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0133 3.3206 -0.0769 3.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6285 -111.0220 -101.8447 -1.6749 0.4158 -0.2514

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -817.056218447 Eh

Energy Value Units
HF -817.0562184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1007 3.2620 -0.0846 3.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4757 -110.6782 -101.5846 -1.5986 0.4465 -0.2615

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