GENERAL INFO

Title: 000035596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 O 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: -544.740777631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4998 -2.7169 -0.0025 4.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0079 -70.7323 -56.2977 -5.9453 0.0017 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -544.740778779 Eh
Zero-point correction 0.104355 Eh
Thermal correction to Energy 0.113251 Eh
Thermal correction to Enthalpy 0.114196 Eh
Thermal correction to Gibbs Free Energy 0.070018 Eh
Sum of electronic and zero-point Energies -544.636424 Eh
Sum of electronic and thermal Energies -544.627527 Eh
Sum of electronic and thermal Enthalpies -544.626583 Eh
Sum of electronic and thermal Free Energies -544.670761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5839 -2.6048 0.0025 4.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9947 -71.0937 -56.2979 5.1818 0.0023 0.0024

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