GENERAL INFO

Title: 000293856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O6
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: -1076.92766879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3662 1.2950 4.1752 4.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9314 -128.7438 -121.6774 6.6117 9.6545 7.1476

JOB |

Energies

Energy Value Units
SCF Done: -1076.92761710 Eh
Zero-point correction 0.205923 Eh
Thermal correction to Energy 0.222979 Eh
Thermal correction to Enthalpy 0.223923 Eh
Thermal correction to Gibbs Free Energy 0.157793 Eh
Sum of electronic and zero-point Energies -1076.721694 Eh
Sum of electronic and thermal Energies -1076.704638 Eh
Sum of electronic and thermal Enthalpies -1076.703694 Eh
Sum of electronic and thermal Free Energies -1076.769824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7966 -0.5539 4.4757 4.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1585 -133.0364 -115.0757 -0.2400 3.0356 2.8227

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