GENERAL INFO

Title: 000230867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H9N3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -283.582050760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5527 3.5516 -0.0022 3.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5802 -32.9253 -40.6974 -0.0630 0.0122 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -283.582061955 Eh
Zero-point correction 0.127086 Eh
Thermal correction to Energy 0.135071 Eh
Thermal correction to Enthalpy 0.136016 Eh
Thermal correction to Gibbs Free Energy 0.095139 Eh
Sum of electronic and zero-point Energies -283.454976 Eh
Sum of electronic and thermal Energies -283.446991 Eh
Sum of electronic and thermal Enthalpies -283.446046 Eh
Sum of electronic and thermal Free Energies -283.486923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4037 3.5717 0.0022 3.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5919 -33.2723 -40.6975 -0.0080 0.0126 0.0089

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