GENERAL INFO

Title: 000227813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N4O6
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: -1247.51598394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8320 -5.9670 1.5873 7.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.4044 -146.5965 -144.5431 -10.8389 16.7853 1.8375

JOB |

Energies

Energy Value Units
SCF Done: -1247.51594481 Eh
Zero-point correction 0.262083 Eh
Thermal correction to Energy 0.283585 Eh
Thermal correction to Enthalpy 0.284530 Eh
Thermal correction to Gibbs Free Energy 0.207637 Eh
Sum of electronic and zero-point Energies -1247.253861 Eh
Sum of electronic and thermal Energies -1247.232359 Eh
Sum of electronic and thermal Enthalpies -1247.231415 Eh
Sum of electronic and thermal Free Energies -1247.308307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6895 6.0142 1.8186 7.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1594 -146.4446 -143.4230 15.6058 -5.9947 -1.2165

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