GENERAL INFO

Title: 000072086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 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: -1094.06105912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2209 -7.2100 0.7513 8.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5731 -125.5114 -120.7701 -41.0900 -6.4172 0.2993

JOB |

Energies

Energy Value Units
SCF Done: -1094.06106662 Eh
Zero-point correction 0.212537 Eh
Thermal correction to Energy 0.231356 Eh
Thermal correction to Enthalpy 0.232300 Eh
Thermal correction to Gibbs Free Energy 0.162411 Eh
Sum of electronic and zero-point Energies -1093.848530 Eh
Sum of electronic and thermal Energies -1093.829710 Eh
Sum of electronic and thermal Enthalpies -1093.828766 Eh
Sum of electronic and thermal Free Energies -1093.898656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3231 -7.1638 -0.5943 8.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7919 -123.9286 -120.8189 41.6789 -7.1401 -0.2198

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