GENERAL INFO

Title: 000285837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O8
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: -1437.06879907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8365 7.4041 4.5002 8.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5249 -164.6694 -162.8693 -7.9938 -3.1344 -18.1075

JOB |

Energies

Energy Value Units
SCF Done: -1437.06875466 Eh
Zero-point correction 0.297549 Eh
Thermal correction to Energy 0.321646 Eh
Thermal correction to Enthalpy 0.322591 Eh
Thermal correction to Gibbs Free Energy 0.241711 Eh
Sum of electronic and zero-point Energies -1436.771205 Eh
Sum of electronic and thermal Energies -1436.747108 Eh
Sum of electronic and thermal Enthalpies -1436.746164 Eh
Sum of electronic and thermal Free Energies -1436.827043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6613 0.7211 4.0685 8.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3644 -156.0598 -164.6254 2.4075 -18.0503 5.7948

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