GENERAL INFO

Title: 000154476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97656
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: -282.333398537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8191 -3.9170 0.5472 4.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7467 -39.2887 -35.9254 -3.8046 -0.4294 0.3672

JOB |

Energies

Energy Value Units
SCF Done: -282.333398624 Eh
Zero-point correction 0.106131 Eh
Thermal correction to Energy 0.112187 Eh
Thermal correction to Enthalpy 0.113131 Eh
Thermal correction to Gibbs Free Energy 0.076582 Eh
Sum of electronic and zero-point Energies -282.227268 Eh
Sum of electronic and thermal Energies -282.221212 Eh
Sum of electronic and thermal Enthalpies -282.220268 Eh
Sum of electronic and thermal Free Energies -282.256817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6285 4.0291 0.2554 4.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5740 -40.3188 -35.8963 -3.8714 0.6876 0.1409

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