GENERAL INFO

Title: 000124937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 O 3
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: -583.916552834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6745 2.4886 0.4036 3.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6505 -64.6401 -60.2856 -1.5485 0.7489 -0.3775

JOB |

Energies

Energy Value Units
SCF Done: -583.916547766 Eh
Zero-point correction 0.130215 Eh
Thermal correction to Energy 0.140444 Eh
Thermal correction to Enthalpy 0.141388 Eh
Thermal correction to Gibbs Free Energy 0.094241 Eh
Sum of electronic and zero-point Energies -583.786333 Eh
Sum of electronic and thermal Energies -583.776104 Eh
Sum of electronic and thermal Enthalpies -583.775159 Eh
Sum of electronic and thermal Free Energies -583.822307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7893 -2.3461 0.4749 3.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6183 -65.0447 -60.3026 -2.3831 -0.9301 0.3918

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