GENERAL INFO

Title: 000249125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N4O8
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: -1513.35225325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0086 5.0616 -2.5869 5.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0657 -205.5108 -170.7903 0.9442 -2.0858 0.8114

JOB |

Energies

Energy Value Units
SCF Done: -1513.35230337 Eh
Zero-point correction 0.310554 Eh
Thermal correction to Energy 0.336533 Eh
Thermal correction to Enthalpy 0.337477 Eh
Thermal correction to Gibbs Free Energy 0.253394 Eh
Sum of electronic and zero-point Energies -1513.041749 Eh
Sum of electronic and thermal Energies -1513.015771 Eh
Sum of electronic and thermal Enthalpies -1513.014826 Eh
Sum of electronic and thermal Free Energies -1513.098909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5912 4.9005 -2.6032 5.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0467 -204.2242 -171.0606 -6.0527 -1.6787 1.2234

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