GENERAL INFO

Title: 000276324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O4
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: -926.626781485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1009 -4.7962 -2.1367 6.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9170 -103.8199 -108.1100 32.0654 2.4233 -4.5203

JOB |

Energies

Energy Value Units
SCF Done: -926.626804469 Eh
Zero-point correction 0.197891 Eh
Thermal correction to Energy 0.213557 Eh
Thermal correction to Enthalpy 0.214501 Eh
Thermal correction to Gibbs Free Energy 0.152857 Eh
Sum of electronic and zero-point Energies -926.428914 Eh
Sum of electronic and thermal Energies -926.413248 Eh
Sum of electronic and thermal Enthalpies -926.412304 Eh
Sum of electronic and thermal Free Energies -926.473947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0303 5.1133 -1.4158 6.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9205 -106.6242 -107.0277 31.9638 1.0731 3.3315

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