GENERAL INFO

Title: 000087127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 O 4
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: -1021.10272526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3383 -8.1266 1.3426 8.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4738 -126.7582 -120.7909 5.0315 26.4031 -0.8757

JOB |

Energies

Energy Value Units
SCF Done: -1021.10265564 Eh
Zero-point correction 0.242507 Eh
Thermal correction to Energy 0.260533 Eh
Thermal correction to Enthalpy 0.261478 Eh
Thermal correction to Gibbs Free Energy 0.193721 Eh
Sum of electronic and zero-point Energies -1020.860148 Eh
Sum of electronic and thermal Energies -1020.842122 Eh
Sum of electronic and thermal Enthalpies -1020.841178 Eh
Sum of electronic and thermal Free Energies -1020.908935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4127 -5.2445 5.6582 8.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1868 -126.0683 -117.9803 20.6526 16.9945 6.3906

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