GENERAL INFO

Title: 000191525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 O 5
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: -734.196191975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0298 3.2970 -0.0368 3.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6096 -71.9449 -73.5345 -5.3176 2.8387 4.5373

JOB |

Energies

Energy Value Units
SCF Done: -734.196196583 Eh
Zero-point correction 0.138738 Eh
Thermal correction to Energy 0.151206 Eh
Thermal correction to Enthalpy 0.152151 Eh
Thermal correction to Gibbs Free Energy 0.099740 Eh
Sum of electronic and zero-point Energies -734.057459 Eh
Sum of electronic and thermal Energies -734.044990 Eh
Sum of electronic and thermal Enthalpies -734.044046 Eh
Sum of electronic and thermal Free Energies -734.096456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8794 3.3386 0.1122 3.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2388 -72.6485 -73.6722 6.5996 2.1559 -4.5005

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