GENERAL INFO

Title: 000143859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 8
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: -1073.54030379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7916 3.7768 0.3194 4.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3530 -123.3507 -103.2768 -0.0731 -0.4287 -1.3313

JOB |

Energies

Energy Value Units
SCF Done: -1073.54031701 Eh
Zero-point correction 0.165122 Eh
Thermal correction to Energy 0.181885 Eh
Thermal correction to Enthalpy 0.182829 Eh
Thermal correction to Gibbs Free Energy 0.117246 Eh
Sum of electronic and zero-point Energies -1073.375195 Eh
Sum of electronic and thermal Energies -1073.358432 Eh
Sum of electronic and thermal Enthalpies -1073.357488 Eh
Sum of electronic and thermal Free Energies -1073.423071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8620 -3.7375 0.0068 4.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9165 -123.4344 -103.1885 -0.1235 0.1188 -0.0212

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