GENERAL INFO

Title: 000192986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1059.32782349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7904 -3.2329 1.3891 10.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4191 -127.7039 -129.8578 -2.7318 2.5842 3.4342

JOB |

Energies

Energy Value Units
SCF Done: -1059.32783285 Eh
Zero-point correction 0.247346 Eh
Thermal correction to Energy 0.266495 Eh
Thermal correction to Enthalpy 0.267440 Eh
Thermal correction to Gibbs Free Energy 0.199047 Eh
Sum of electronic and zero-point Energies -1059.080486 Eh
Sum of electronic and thermal Energies -1059.061337 Eh
Sum of electronic and thermal Enthalpies -1059.060393 Eh
Sum of electronic and thermal Free Energies -1059.128786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8571 2.9613 -1.5174 10.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5845 -128.1846 -129.7820 1.9868 -2.4523 3.5529

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