GENERAL INFO

Title: guanidine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486349
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: CH5N3
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: -205.249583693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3833 -4.5711 1.9695 4.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1443 -25.1007 -26.6905 0.3967 -0.7413 -2.0862

JOB |

Energies

Energy Value Units
SCF Done: -205.249583693 Eh
Zero-point correction 0.074692 Eh
Thermal correction to Energy 0.079530 Eh
Thermal correction to Enthalpy 0.080474 Eh
Thermal correction to Gibbs Free Energy 0.048106 Eh
Sum of electronic and zero-point Energies -205.174892 Eh
Sum of electronic and thermal Energies -205.170054 Eh
Sum of electronic and thermal Enthalpies -205.169110 Eh
Sum of electronic and thermal Free Energies -205.201478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3833 -4.5711 1.9695 4.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1443 -25.1007 -26.6905 0.3967 -0.7413 -2.0862

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