GENERAL INFO

Title: 000148782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 O 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: -469.552492411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4384 4.2834 -0.0003 4.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3019 -40.1981 -50.5968 -2.6451 -0.0017 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -469.552499348 Eh
Zero-point correction 0.099690 Eh
Thermal correction to Energy 0.106981 Eh
Thermal correction to Enthalpy 0.107925 Eh
Thermal correction to Gibbs Free Energy 0.067815 Eh
Sum of electronic and zero-point Energies -469.452809 Eh
Sum of electronic and thermal Energies -469.445519 Eh
Sum of electronic and thermal Enthalpies -469.444575 Eh
Sum of electronic and thermal Free Energies -469.484685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3154 4.3511 0.0003 4.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3342 -40.1028 -50.5967 3.4754 -0.0022 0.0013

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