GENERAL INFO

Title: 000066950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 O 1
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: -394.433546544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6415 1.6304 0.0000 4.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2101 -38.3212 -48.9294 -13.5846 0.0026 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -394.433546946 Eh
Zero-point correction 0.096331 Eh
Thermal correction to Energy 0.103042 Eh
Thermal correction to Enthalpy 0.103986 Eh
Thermal correction to Gibbs Free Energy 0.065665 Eh
Sum of electronic and zero-point Energies -394.337216 Eh
Sum of electronic and thermal Energies -394.330505 Eh
Sum of electronic and thermal Enthalpies -394.329561 Eh
Sum of electronic and thermal Free Energies -394.367882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7354 -1.3334 0.0000 4.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8680 -40.2625 -48.9293 13.7824 -0.0026 0.0006

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