GENERAL INFO

Title: simnh2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H6N2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
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: -227.389059646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.5016 -0.0014 3.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5895 -37.1844 -32.3804 -0.0016 -0.6448 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -227.389059646 Eh
Zero-point correction 0.094259 Eh
Thermal correction to Energy 0.098947 Eh
Thermal correction to Enthalpy 0.099891 Eh
Thermal correction to Gibbs Free Energy 0.066890 Eh
Sum of electronic and zero-point Energies -227.294801 Eh
Sum of electronic and thermal Energies -227.290113 Eh
Sum of electronic and thermal Enthalpies -227.289168 Eh
Sum of electronic and thermal Free Energies -227.322170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.5016 -0.0014 3.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5895 -37.1844 -32.3804 -0.0016 -0.6448 0.0012

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