GENERAL INFO

Title: 000250326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N4O8
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: -1512.08427055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8366 -1.0030 6.4455 6.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6890 -148.0147 -190.5409 -0.6412 5.8531 -11.8789

JOB |

Energies

Energy Value Units
SCF Done: -1512.08428070 Eh
Zero-point correction 0.285895 Eh
Thermal correction to Energy 0.311666 Eh
Thermal correction to Enthalpy 0.312610 Eh
Thermal correction to Gibbs Free Energy 0.223917 Eh
Sum of electronic and zero-point Energies -1511.798386 Eh
Sum of electronic and thermal Energies -1511.772615 Eh
Sum of electronic and thermal Enthalpies -1511.771670 Eh
Sum of electronic and thermal Free Energies -1511.860364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5820 -2.1833 6.2175 6.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4625 -142.2631 -183.3536 -10.1056 6.4480 20.5360

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