GENERAL INFO

Title: amicarbazone_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403246
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: -817.000883117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2665 3.3069 -0.0003 4.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1875 -112.1354 -102.0091 0.4410 0.0086 -0.0017

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Energies

Energy Value Units
SCF Done: -817.000883117 Eh
Zero-point correction 0.304343 Eh
Thermal correction to Energy 0.322943 Eh
Thermal correction to Enthalpy 0.323888 Eh
Thermal correction to Gibbs Free Energy 0.258036 Eh
Sum of electronic and zero-point Energies -816.696540 Eh
Sum of electronic and thermal Energies -816.677940 Eh
Sum of electronic and thermal Enthalpies -816.676995 Eh
Sum of electronic and thermal Free Energies -816.742848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2665 3.3069 -0.0003 4.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1875 -112.1354 -102.0091 0.4410 0.0086 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -817.000883117 Eh

Energy Value Units
HF -817.0008831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2666 3.3069 -0.0003 4.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1875 -112.1354 -102.0091 0.4410 0.0086 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -817.000883117 Eh

Energy Value Units
HF -817.0008831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2666 3.3069 -0.0003 4.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1875 -112.1354 -102.0091 0.4410 0.0086 -0.0017

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -817.055331559 Eh

Energy Value Units
HF -817.0553316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3510 3.2349 -0.0003 3.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0660 -111.7512 -101.7450 0.5497 0.0080 -0.0017

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