GENERAL INFO

Title: 000143858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 4 O 10
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: -1277.83436070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1808 0.4226 0.3739 0.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8871 -142.2112 -126.7149 -1.1148 -1.9352 -3.5699

JOB |

Energies

Energy Value Units
SCF Done: -1277.83438615 Eh
Zero-point correction 0.165750 Eh
Thermal correction to Energy 0.185973 Eh
Thermal correction to Enthalpy 0.186917 Eh
Thermal correction to Gibbs Free Energy 0.114135 Eh
Sum of electronic and zero-point Energies -1277.668636 Eh
Sum of electronic and thermal Energies -1277.648413 Eh
Sum of electronic and thermal Enthalpies -1277.647469 Eh
Sum of electronic and thermal Free Energies -1277.720252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1414 0.5026 0.2800 0.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0336 -142.8398 -125.9321 -0.6690 -1.6301 -0.0450

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