GENERAL INFO

Title: 000135109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69144
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: -1059.35805710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0139 -1.3045 -0.0416 2.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6513 -127.8104 -127.6696 13.5260 0.3120 0.0904

JOB |

Energies

Energy Value Units
SCF Done: -1059.35805321 Eh
Zero-point correction 0.249691 Eh
Thermal correction to Energy 0.268928 Eh
Thermal correction to Enthalpy 0.269872 Eh
Thermal correction to Gibbs Free Energy 0.200735 Eh
Sum of electronic and zero-point Energies -1059.108362 Eh
Sum of electronic and thermal Energies -1059.089126 Eh
Sum of electronic and thermal Enthalpies -1059.088181 Eh
Sum of electronic and thermal Free Energies -1059.157318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0118 -1.3081 -0.0184 2.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5042 -127.7812 -127.6732 -13.5594 -0.1041 0.0470

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