GENERAL INFO

Title: 000136177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 3
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: -282.331910795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6846 1.5406 1.7768 5.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5774 -36.5022 -33.9129 3.0797 -2.5395 -0.1756

JOB |

Energies

Energy Value Units
SCF Done: -282.331900553 Eh
Zero-point correction 0.105853 Eh
Thermal correction to Energy 0.113207 Eh
Thermal correction to Enthalpy 0.114151 Eh
Thermal correction to Gibbs Free Energy 0.074453 Eh
Sum of electronic and zero-point Energies -282.226047 Eh
Sum of electronic and thermal Energies -282.218694 Eh
Sum of electronic and thermal Enthalpies -282.217750 Eh
Sum of electronic and thermal Free Energies -282.257447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7338 1.7870 1.3685 5.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0567 -36.7836 -34.3753 3.5659 -2.8457 0.1555

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