GENERAL INFO

Title: 000169987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1205.94280976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8042 5.0078 0.0212 6.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8460 -145.8756 -130.1868 10.3467 -0.0544 -0.0189

JOB |

Energies

Energy Value Units
SCF Done: -1205.94280885 Eh
Zero-point correction 0.198948 Eh
Thermal correction to Energy 0.219334 Eh
Thermal correction to Enthalpy 0.220278 Eh
Thermal correction to Gibbs Free Energy 0.145343 Eh
Sum of electronic and zero-point Energies -1205.743861 Eh
Sum of electronic and thermal Energies -1205.723475 Eh
Sum of electronic and thermal Enthalpies -1205.722531 Eh
Sum of electronic and thermal Free Energies -1205.797466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7961 -5.0156 0.0026 6.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6648 -145.4996 -130.1867 -10.5582 0.0173 0.0015

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