GENERAL INFO

Title: 000239577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8N2O6
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: -1135.87839232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2844 2.9471 0.1367 3.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3774 -127.9121 -139.6909 8.1739 -8.1342 -0.6126

JOB |

Energies

Energy Value Units
SCF Done: -1135.87839283 Eh
Zero-point correction 0.205166 Eh
Thermal correction to Energy 0.224157 Eh
Thermal correction to Enthalpy 0.225101 Eh
Thermal correction to Gibbs Free Energy 0.156031 Eh
Sum of electronic and zero-point Energies -1135.673227 Eh
Sum of electronic and thermal Energies -1135.654236 Eh
Sum of electronic and thermal Enthalpies -1135.653292 Eh
Sum of electronic and thermal Free Energies -1135.722362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2762 -2.9507 -0.1354 3.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4028 -127.6955 -139.6494 -8.0560 8.2492 -0.6192

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