GENERAL INFO

Title: guanidine-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486374
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: CH4N3
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -204.712414547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -7.2695 1.2204 7.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6522 -32.9837 -28.1601 -0.0013 -0.0040 -2.5611

JOB |

Energies

Energy Value Units
SCF Done: -204.712414547 Eh
Zero-point correction 0.061755 Eh
Thermal correction to Energy 0.066052 Eh
Thermal correction to Enthalpy 0.066997 Eh
Thermal correction to Gibbs Free Energy 0.035537 Eh
Sum of electronic and zero-point Energies -204.650660 Eh
Sum of electronic and thermal Energies -204.646362 Eh
Sum of electronic and thermal Enthalpies -204.645418 Eh
Sum of electronic and thermal Free Energies -204.676877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -7.2695 1.2204 7.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6522 -32.9837 -28.1601 -0.0013 -0.0040 -2.5611

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