GENERAL INFO

Title: 000140809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -319.199733777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2168 2.5328 0.0006 3.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4324 -48.6731 -40.6982 3.0171 0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -319.199730753 Eh
Zero-point correction 0.088504 Eh
Thermal correction to Energy 0.094703 Eh
Thermal correction to Enthalpy 0.095647 Eh
Thermal correction to Gibbs Free Energy 0.057980 Eh
Sum of electronic and zero-point Energies -319.111227 Eh
Sum of electronic and thermal Energies -319.105028 Eh
Sum of electronic and thermal Enthalpies -319.104084 Eh
Sum of electronic and thermal Free Energies -319.141751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2631 2.4916 0.0006 3.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6967 -48.8869 -40.6983 2.5187 0.0006 -0.0002

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