GENERAL INFO

Title: 000267621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N2O7
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: -1134.70676866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 -0.0025 0.3916 0.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4410 -125.8591 -129.0009 33.5938 -0.0262 0.0188

JOB |

Energies

Energy Value Units
SCF Done: -1134.70677982 Eh
Zero-point correction 0.196803 Eh
Thermal correction to Energy 0.215257 Eh
Thermal correction to Enthalpy 0.216201 Eh
Thermal correction to Gibbs Free Energy 0.145222 Eh
Sum of electronic and zero-point Energies -1134.509977 Eh
Sum of electronic and thermal Energies -1134.491523 Eh
Sum of electronic and thermal Enthalpies -1134.490578 Eh
Sum of electronic and thermal Free Energies -1134.561557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 0.0032 -0.3914 0.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8031 -128.4961 -129.1118 -31.9840 0.0091 0.0028

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