GENERAL INFO

Title: 000258475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N4O10
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: -1547.81024843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0006 0.3181 0.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1052 -211.6279 -152.9982 0.0028 0.0031 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1547.81024843 Eh
Zero-point correction 0.271755 Eh
Thermal correction to Energy 0.298208 Eh
Thermal correction to Enthalpy 0.299152 Eh
Thermal correction to Gibbs Free Energy 0.212091 Eh
Sum of electronic and zero-point Energies -1547.538493 Eh
Sum of electronic and thermal Energies -1547.512041 Eh
Sum of electronic and thermal Enthalpies -1547.511097 Eh
Sum of electronic and thermal Free Energies -1547.598157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0006 -0.3181 0.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1053 -211.6278 -152.9517 -0.0091 -0.0030 -0.0015

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