GENERAL INFO

Title: 000230214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12N4O8
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: -1587.92586401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0718 -2.3194 -0.0258 2.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3356 -224.6175 -192.5509 -2.5519 3.6230 -0.2058

JOB |

Energies

Energy Value Units
SCF Done: -1587.92587440 Eh
Zero-point correction 0.294294 Eh
Thermal correction to Energy 0.321331 Eh
Thermal correction to Enthalpy 0.322275 Eh
Thermal correction to Gibbs Free Energy 0.234589 Eh
Sum of electronic and zero-point Energies -1587.631580 Eh
Sum of electronic and thermal Energies -1587.604544 Eh
Sum of electronic and thermal Enthalpies -1587.603600 Eh
Sum of electronic and thermal Free Energies -1587.691286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 2.3210 -0.0260 2.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3311 -225.3761 -187.4754 -0.3372 -15.5779 0.1691

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