GENERAL INFO

Title: 000169969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -225.890570679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1106 -0.4118 0.0004 7.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4557 -24.6199 -32.3732 1.8980 -0.0025 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -225.890569415 Eh
Zero-point correction 0.067102 Eh
Thermal correction to Energy 0.072569 Eh
Thermal correction to Enthalpy 0.073513 Eh
Thermal correction to Gibbs Free Energy 0.039141 Eh
Sum of electronic and zero-point Energies -225.823467 Eh
Sum of electronic and thermal Energies -225.818000 Eh
Sum of electronic and thermal Enthalpies -225.817056 Eh
Sum of electronic and thermal Free Energies -225.851428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1060 0.4846 -0.0006 7.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1241 -24.6609 -32.3731 -2.0508 0.0032 0.0026

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