GENERAL INFO

Title: metamitron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403118
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H10N4O
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: -681.472661983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0658 1.8683 0.2077 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8545 -92.6197 -87.5278 5.1491 0.2746 -3.7673

JOB |

Energies

Energy Value Units
SCF Done: -681.472661983 Eh
Zero-point correction 0.193523 Eh
Thermal correction to Energy 0.206480 Eh
Thermal correction to Enthalpy 0.207424 Eh
Thermal correction to Gibbs Free Energy 0.153046 Eh
Sum of electronic and zero-point Energies -681.279139 Eh
Sum of electronic and thermal Energies -681.266182 Eh
Sum of electronic and thermal Enthalpies -681.265238 Eh
Sum of electronic and thermal Free Energies -681.319616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0658 1.8684 0.2077 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8545 -92.6197 -87.5278 5.1491 0.2746 -3.7673

JOB |

Energies

Energy Value Units
SCF Done: -681.472661983 Eh

Energy Value Units
HF -681.472662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0658 1.8683 0.2077 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8545 -92.6197 -87.5278 5.1491 0.2746 -3.7673

JOB |

Energies

Energy Value Units
SCF Done: -681.472661983 Eh

Energy Value Units
HF -681.472662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0658 1.8683 0.2077 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8545 -92.6197 -87.5278 5.1491 0.2746 -3.7673

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -681.520782855 Eh

Energy Value Units
HF -681.5207829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0957 1.7833 0.2069 2.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8316 -92.2938 -87.2260 5.0181 0.2829 -3.5930

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