GENERAL INFO

Title: 000009257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -241.928326752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5182 3.0122 0.0012 3.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2005 -20.3171 -30.3936 -0.7401 -0.0008 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -241.928326283 Eh
Zero-point correction 0.057962 Eh
Thermal correction to Energy 0.061561 Eh
Thermal correction to Enthalpy 0.062505 Eh
Thermal correction to Gibbs Free Energy 0.031736 Eh
Sum of electronic and zero-point Energies -241.870364 Eh
Sum of electronic and thermal Energies -241.866765 Eh
Sum of electronic and thermal Enthalpies -241.865821 Eh
Sum of electronic and thermal Free Energies -241.896591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8833 -1.0141 0.0012 3.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.6882 -34.1068 -30.3935 -1.4776 0.0001 0.0008

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