GENERAL INFO

Title: 000147130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1097.38357123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9180 -3.0182 2.6630 4.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8343 -133.8468 -132.0108 17.1467 -12.4570 -1.2542

JOB |

Energies

Energy Value Units
SCF Done: -1097.38358129 Eh
Zero-point correction 0.255619 Eh
Thermal correction to Energy 0.274731 Eh
Thermal correction to Enthalpy 0.275675 Eh
Thermal correction to Gibbs Free Energy 0.207483 Eh
Sum of electronic and zero-point Energies -1097.127962 Eh
Sum of electronic and thermal Energies -1097.108850 Eh
Sum of electronic and thermal Enthalpies -1097.107906 Eh
Sum of electronic and thermal Free Energies -1097.176099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8641 3.0394 2.6569 4.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2318 -133.5930 -131.7571 17.4023 12.4022 1.5512

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