GENERAL INFO

Title: imazethapyr_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431220
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N3O3
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: -973.352397973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8317 1.1027 2.3480 7.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7003 -132.2866 -128.6084 -23.2792 5.3344 9.7005

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Energies

Energy Value Units
SCF Done: -973.352397973 Eh
Zero-point correction 0.325752 Eh
Thermal correction to Energy 0.346584 Eh
Thermal correction to Enthalpy 0.347528 Eh
Thermal correction to Gibbs Free Energy 0.274965 Eh
Sum of electronic and zero-point Energies -973.026646 Eh
Sum of electronic and thermal Energies -973.005814 Eh
Sum of electronic and thermal Enthalpies -973.004870 Eh
Sum of electronic and thermal Free Energies -973.077433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8317 1.1027 2.3480 7.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7003 -132.2866 -128.6084 -23.2792 5.3344 9.7005

JOB |

Energies

Energy Value Units
SCF Done: -973.352397973 Eh

Energy Value Units
HF -973.352398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8317 1.1027 2.3480 7.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7003 -132.2866 -128.6084 -23.2792 5.3344 9.7004

JOB |

Energies

Energy Value Units
SCF Done: -973.352397973 Eh

Energy Value Units
HF -973.352398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8317 1.1027 2.3480 7.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7003 -132.2866 -128.6084 -23.2792 5.3344 9.7004

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -973.415990385 Eh

Energy Value Units
HF -973.4159904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8111 1.0136 2.3894 7.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8266 -132.1899 -128.1310 -23.1303 5.2746 9.6557

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