GENERAL INFO

Title: 000019208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13014
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: -319.239312987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0224 0.0180 0.0784 1.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6401 -42.5982 -40.5664 0.0449 0.2212 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -319.239313155 Eh
Zero-point correction 0.089648 Eh
Thermal correction to Energy 0.094887 Eh
Thermal correction to Enthalpy 0.095831 Eh
Thermal correction to Gibbs Free Energy 0.060602 Eh
Sum of electronic and zero-point Energies -319.149665 Eh
Sum of electronic and thermal Energies -319.144426 Eh
Sum of electronic and thermal Enthalpies -319.143482 Eh
Sum of electronic and thermal Free Energies -319.178711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0222 -0.0175 0.0821 1.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7891 -42.5983 -40.5642 0.0434 -0.2192 0.0004

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