GENERAL INFO

Title: 000154696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -1018.70113445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.4141 0.0000 0.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4718 -109.9681 -120.7037 -0.0014 0.0050 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1018.70113445 Eh
Zero-point correction 0.198233 Eh
Thermal correction to Energy 0.214565 Eh
Thermal correction to Enthalpy 0.215509 Eh
Thermal correction to Gibbs Free Energy 0.153555 Eh
Sum of electronic and zero-point Energies -1018.502902 Eh
Sum of electronic and thermal Energies -1018.486570 Eh
Sum of electronic and thermal Enthalpies -1018.485625 Eh
Sum of electronic and thermal Free Energies -1018.547580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.4141 0.0000 0.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4716 -110.0203 -120.7037 0.0002 0.0049 0.0016

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