GENERAL INFO

Title: 000001647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/772
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: -227.086837487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8006 2.3383 0.0165 4.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4075 -30.1196 -27.5946 2.0286 -0.0233 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -227.086842663 Eh
Zero-point correction 0.089358 Eh
Thermal correction to Energy 0.095547 Eh
Thermal correction to Enthalpy 0.096491 Eh
Thermal correction to Gibbs Free Energy 0.060213 Eh
Sum of electronic and zero-point Energies -226.997484 Eh
Sum of electronic and thermal Energies -226.991296 Eh
Sum of electronic and thermal Enthalpies -226.990352 Eh
Sum of electronic and thermal Free Energies -227.026629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8847 2.1959 0.0000 4.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5948 -30.4127 -27.5945 1.9462 -0.0011 0.0002

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