GENERAL INFO

Title: hymexazole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452233
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C4H4NO2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -360.134603333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0017 -2.2987 -0.0001 8.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3247 -51.1800 -44.6687 1.8593 -0.0004 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -360.134603333 Eh
Zero-point correction 0.075810 Eh
Thermal correction to Energy 0.081930 Eh
Thermal correction to Enthalpy 0.082874 Eh
Thermal correction to Gibbs Free Energy 0.045754 Eh
Sum of electronic and zero-point Energies -360.058794 Eh
Sum of electronic and thermal Energies -360.052674 Eh
Sum of electronic and thermal Enthalpies -360.051729 Eh
Sum of electronic and thermal Free Energies -360.088850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0017 -2.2987 -0.0001 8.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3247 -51.1800 -44.6687 1.8593 -0.0004 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -360.134603333 Eh

Energy Value Units
HF -360.1346033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0017 -2.2987 -0.0001 8.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3247 -51.1800 -44.6687 1.8593 -0.0004 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -360.134603333 Eh

Energy Value Units
HF -360.1346033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0017 -2.2987 -0.0001 8.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3247 -51.1800 -44.6687 1.8593 -0.0004 -0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -360.160165231 Eh

Energy Value Units
HF -360.1601652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7949 -2.1298 -0.0001 8.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2168 -50.9692 -44.5575 1.8059 -0.0004 -0.0000

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