GENERAL INFO

Title: 000148379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 N 3 O 4
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: -618.563460576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7231 -5.3511 -0.0004 8.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2911 -61.6304 -60.5496 2.1404 -0.0047 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -618.563458282 Eh
Zero-point correction 0.084206 Eh
Thermal correction to Energy 0.092528 Eh
Thermal correction to Enthalpy 0.093472 Eh
Thermal correction to Gibbs Free Energy 0.050003 Eh
Sum of electronic and zero-point Energies -618.479252 Eh
Sum of electronic and thermal Energies -618.470931 Eh
Sum of electronic and thermal Enthalpies -618.469986 Eh
Sum of electronic and thermal Free Energies -618.513455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9814 5.0091 -0.0004 8.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5104 -61.4936 -60.5493 2.2523 0.0046 -0.0015

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