GENERAL INFO

Title: 000036652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2
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: -227.071373718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9999 1.5750 1.1322 4.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3367 -29.2997 -30.0262 1.7552 -0.6715 -2.1165

JOB |

Energies

Energy Value Units
SCF Done: -227.071375008 Eh
Zero-point correction 0.088882 Eh
Thermal correction to Energy 0.094954 Eh
Thermal correction to Enthalpy 0.095898 Eh
Thermal correction to Gibbs Free Energy 0.059714 Eh
Sum of electronic and zero-point Energies -226.982493 Eh
Sum of electronic and thermal Energies -226.976421 Eh
Sum of electronic and thermal Enthalpies -226.975477 Eh
Sum of electronic and thermal Free Energies -227.011661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0205 1.4318 1.2439 4.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1417 -28.9415 -30.5214 2.2029 -0.1484 -2.0648

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