GENERAL INFO

Title: 000145806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 4 O 5
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: -1134.19460209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3029 0.9029 0.0752 0.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2611 -136.9060 -131.7310 45.2656 0.8008 0.3395

JOB |

Energies

Energy Value Units
SCF Done: -1134.19459724 Eh
Zero-point correction 0.248313 Eh
Thermal correction to Energy 0.267793 Eh
Thermal correction to Enthalpy 0.268737 Eh
Thermal correction to Gibbs Free Energy 0.197430 Eh
Sum of electronic and zero-point Energies -1133.946284 Eh
Sum of electronic and thermal Energies -1133.926805 Eh
Sum of electronic and thermal Enthalpies -1133.925860 Eh
Sum of electronic and thermal Free Energies -1133.997167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3315 0.8940 -0.0608 0.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0785 -133.9989 -131.7703 -44.4603 0.1575 -0.1831

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