GENERAL INFO

Title: 000013971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1131.83864985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.1764 0.0005 0.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5870 -136.3484 -130.4444 -0.0071 0.0070 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1131.83864985 Eh
Zero-point correction 0.205442 Eh
Thermal correction to Energy 0.223726 Eh
Thermal correction to Enthalpy 0.224671 Eh
Thermal correction to Gibbs Free Energy 0.155785 Eh
Sum of electronic and zero-point Energies -1131.633208 Eh
Sum of electronic and thermal Energies -1131.614923 Eh
Sum of electronic and thermal Enthalpies -1131.613979 Eh
Sum of electronic and thermal Free Energies -1131.682865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.1764 0.0004 0.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5870 -136.3356 -130.4444 0.0037 -0.0056 -0.0018

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