GENERAL INFO

Title: 000209624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 4 O 7
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: -1129.95807750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7846 2.5280 -0.8557 4.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8443 -150.0495 -114.8631 2.2580 2.5780 -3.4469

JOB |

Energies

Energy Value Units
SCF Done: -1129.95809858 Eh
Zero-point correction 0.192544 Eh
Thermal correction to Energy 0.210826 Eh
Thermal correction to Enthalpy 0.211770 Eh
Thermal correction to Gibbs Free Energy 0.143791 Eh
Sum of electronic and zero-point Energies -1129.765554 Eh
Sum of electronic and thermal Energies -1129.747273 Eh
Sum of electronic and thermal Enthalpies -1129.746329 Eh
Sum of electronic and thermal Free Energies -1129.814307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0182 -2.2126 0.6353 4.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3456 -149.6996 -115.4867 -3.9776 -3.4542 -4.8530

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