GENERAL INFO

Title: 000103442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 N 3 O 6
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: -806.952523829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9699 -3.6095 0.2143 3.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9829 -92.4212 -80.0819 -14.8237 0.6406 -2.1394

JOB |

Energies

Energy Value Units
SCF Done: -806.952534393 Eh
Zero-point correction 0.098572 Eh
Thermal correction to Energy 0.110639 Eh
Thermal correction to Enthalpy 0.111583 Eh
Thermal correction to Gibbs Free Energy 0.059035 Eh
Sum of electronic and zero-point Energies -806.853963 Eh
Sum of electronic and thermal Energies -806.841895 Eh
Sum of electronic and thermal Enthalpies -806.840951 Eh
Sum of electronic and thermal Free Energies -806.893499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2448 3.7354 0.0094 3.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2709 -86.3926 -80.2450 -16.4321 -0.0693 0.1176

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