GENERAL INFO

Title: hydrazide_a_(3c)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291964
Program: Gaussian 16 ES64L-G16RevB.01
Author: Alegre Requena, Juan Vicente
Formula: C7H7N3O3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -660.616590716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1918 -2.2781 1.1090 4.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5358 -72.8115 -74.8759 6.3539 -2.5905 4.1168

JOB |

Energies

Energy Value Units
SCF Done: -660.616590716 Eh
Zero-point correction 0.148986 Eh
Thermal correction to Energy 0.160509 Eh
Thermal correction to Enthalpy 0.161453 Eh
Thermal correction to Gibbs Free Energy 0.109885 Eh
Sum of electronic and zero-point Energies -660.467605 Eh
Sum of electronic and thermal Energies -660.456082 Eh
Sum of electronic and thermal Enthalpies -660.455137 Eh
Sum of electronic and thermal Free Energies -660.506705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1918 -2.2781 1.1090 4.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5358 -72.8115 -74.8759 6.3539 -2.5905 4.1168

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