GENERAL INFO

Title: imazethapyr_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248411
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

JOB |

Energies

Energy Value Units
SCF Done: -973.326895867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5339 0.9944 -1.3247 4.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5051 -132.4807 -128.2946 15.4615 3.9117 -6.0610

JOB |

Energies

Energy Value Units
SCF Done: -973.326895867 Eh
Zero-point correction 0.326707 Eh
Thermal correction to Energy 0.347550 Eh
Thermal correction to Enthalpy 0.348494 Eh
Thermal correction to Gibbs Free Energy 0.276247 Eh
Sum of electronic and zero-point Energies -973.000189 Eh
Sum of electronic and thermal Energies -972.979346 Eh
Sum of electronic and thermal Enthalpies -972.978402 Eh
Sum of electronic and thermal Free Energies -973.050649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5339 0.9944 -1.3247 4.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5051 -132.4807 -128.2946 15.4615 3.9117 -6.0610

JOB |

Energies

Energy Value Units
SCF Done: -973.326895867 Eh

Energy Value Units
HF -973.3268959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5339 0.9944 -1.3247 4.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5051 -132.4807 -128.2946 15.4615 3.9117 -6.0610

JOB |

Energies

Energy Value Units
SCF Done: -973.326895867 Eh

Energy Value Units
HF -973.3268959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5339 0.9944 -1.3247 4.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5051 -132.4807 -128.2946 15.4615 3.9117 -6.0610

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -973.391951070 Eh

Energy Value Units
HF -973.3919511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5062 0.9217 -1.3376 4.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5189 -132.3497 -127.7894 15.2935 3.8012 -5.9951

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