GENERAL INFO

Title: 000008010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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: -224.666309091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.8449 0.0002 3.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6699 -26.3424 -26.8139 -0.0002 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -224.666309091 Eh
Zero-point correction 0.043325 Eh
Thermal correction to Energy 0.048232 Eh
Thermal correction to Enthalpy 0.049177 Eh
Thermal correction to Gibbs Free Energy 0.015525 Eh
Sum of electronic and zero-point Energies -224.622984 Eh
Sum of electronic and thermal Energies -224.618077 Eh
Sum of electronic and thermal Enthalpies -224.617132 Eh
Sum of electronic and thermal Free Energies -224.650785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.8449 0.0002 3.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6699 -26.7818 -26.8139 -0.0001 0.0003 0.0000

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