GENERAL INFO

Title: HONO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304716
Program: Gaussian 16 ES64L-G16RevA.03
Author: Yohei, Kametani
Formula: HNO2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
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: -205.701054423 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3153 1.3573 0.0008 2.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6447 -17.0201 -15.6071 -1.9563 -0.0016 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -205.701054423 Eh
Zero-point correction 0.020376 Eh
Thermal correction to Energy 0.023572 Eh
Thermal correction to Enthalpy 0.024516 Eh
Thermal correction to Gibbs Free Energy -0.003605 Eh
Sum of electronic and zero-point Energies -205.680678 Eh
Sum of electronic and thermal Energies -205.677483 Eh
Sum of electronic and thermal Enthalpies -205.676538 Eh
Sum of electronic and thermal Free Energies -205.704660 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3153 1.3573 0.0008 2.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6447 -17.0201 -15.6071 -1.9563 -0.0016 0.0006

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