GENERAL INFO

Title: 000055363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37134
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: -699.508248905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2698 -0.5623 -4.3302 6.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7450 -72.0903 -75.4340 5.9242 1.1424 1.0346

JOB |

Energies

Energy Value Units
SCF Done: -699.508228911 Eh
Zero-point correction 0.182580 Eh
Thermal correction to Energy 0.197216 Eh
Thermal correction to Enthalpy 0.198160 Eh
Thermal correction to Gibbs Free Energy 0.138860 Eh
Sum of electronic and zero-point Energies -699.325649 Eh
Sum of electronic and thermal Energies -699.311013 Eh
Sum of electronic and thermal Enthalpies -699.310068 Eh
Sum of electronic and thermal Free Energies -699.369369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4352 -2.9295 2.9524 6.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7725 -73.0001 -75.7870 -7.6433 -3.7710 1.5427

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