GENERAL INFO

Title: NH_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486358
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C4H5N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -210.034691377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0127 -0.0000 0.0002 2.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7460 -27.1431 -33.2512 -0.0001 0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -210.034691377 Eh
Zero-point correction 0.082579 Eh
Thermal correction to Energy 0.086504 Eh
Thermal correction to Enthalpy 0.087449 Eh
Thermal correction to Gibbs Free Energy 0.056202 Eh
Sum of electronic and zero-point Energies -209.952112 Eh
Sum of electronic and thermal Energies -209.948187 Eh
Sum of electronic and thermal Enthalpies -209.947243 Eh
Sum of electronic and thermal Free Energies -209.978489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0127 -0.0000 0.0002 2.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7460 -27.1431 -33.2512 -0.0001 0.0006 0.0003

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