GENERAL INFO

Title: 000285797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N8O4
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: -1279.33674549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4514 -157.4852 -147.9176 2.9556 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1279.33674538 Eh
Zero-point correction 0.293928 Eh
Thermal correction to Energy 0.317320 Eh
Thermal correction to Enthalpy 0.318265 Eh
Thermal correction to Gibbs Free Energy 0.240218 Eh
Sum of electronic and zero-point Energies -1279.042817 Eh
Sum of electronic and thermal Energies -1279.019425 Eh
Sum of electronic and thermal Enthalpies -1279.018481 Eh
Sum of electronic and thermal Free Energies -1279.096528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4340 -157.5025 -147.9177 -3.0192 0.0001 0.0000

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