GENERAL INFO

Title: 000004925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -659.607920827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3818 -1.2079 1.3745 9.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2603 -73.7241 -86.0458 1.9622 0.5407 -0.7387

JOB |

Energies

Energy Value Units
SCF Done: -659.607987137 Eh
Zero-point correction 0.141309 Eh
Thermal correction to Energy 0.152905 Eh
Thermal correction to Enthalpy 0.153849 Eh
Thermal correction to Gibbs Free Energy 0.102633 Eh
Sum of electronic and zero-point Energies -659.466679 Eh
Sum of electronic and thermal Energies -659.455082 Eh
Sum of electronic and thermal Enthalpies -659.454138 Eh
Sum of electronic and thermal Free Energies -659.505355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7881 4.7038 1.1635 10.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4566 -76.5751 -85.9419 7.2541 3.2327 1.4904

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