GENERAL INFO

Title: 000200457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -696.988644452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8122 -4.9243 -0.1676 7.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7651 -76.7501 -75.3420 5.8153 -0.4077 -2.4666

JOB |

Energies

Energy Value Units
SCF Done: -696.988630490 Eh
Zero-point correction 0.136440 Eh
Thermal correction to Energy 0.149383 Eh
Thermal correction to Enthalpy 0.150327 Eh
Thermal correction to Gibbs Free Energy 0.096797 Eh
Sum of electronic and zero-point Energies -696.852190 Eh
Sum of electronic and thermal Energies -696.839247 Eh
Sum of electronic and thermal Enthalpies -696.838303 Eh
Sum of electronic and thermal Free Energies -696.891834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5734 5.1766 -0.4481 7.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0627 -77.9954 -75.0946 -6.0160 0.9045 -2.0575

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