GENERAL INFO

Title: 000011161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -699.582283471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7128 -0.6384 -1.8225 4.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1266 -76.3281 -76.9704 10.8136 10.7615 -3.6466

JOB |

Energies

Energy Value Units
SCF Done: -699.582284051 Eh
Zero-point correction 0.185197 Eh
Thermal correction to Energy 0.200007 Eh
Thermal correction to Enthalpy 0.200952 Eh
Thermal correction to Gibbs Free Energy 0.139581 Eh
Sum of electronic and zero-point Energies -699.397087 Eh
Sum of electronic and thermal Energies -699.382277 Eh
Sum of electronic and thermal Enthalpies -699.381332 Eh
Sum of electronic and thermal Free Energies -699.442704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7452 1.8379 0.3304 4.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2538 -80.5052 -73.0331 -14.9593 2.5937 0.1386

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