GENERAL INFO

Title: 000233924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O4
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: -833.178191561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2639 8.7762 0.1346 8.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1453 -101.6769 -103.1685 1.6503 0.2557 -0.0929

JOB |

Energies

Energy Value Units
SCF Done: -833.178185054 Eh
Zero-point correction 0.174359 Eh
Thermal correction to Energy 0.188305 Eh
Thermal correction to Enthalpy 0.189249 Eh
Thermal correction to Gibbs Free Energy 0.133624 Eh
Sum of electronic and zero-point Energies -833.003826 Eh
Sum of electronic and thermal Energies -832.989880 Eh
Sum of electronic and thermal Enthalpies -832.988936 Eh
Sum of electronic and thermal Free Energies -833.044561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9981 8.7234 -0.1036 8.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6513 -99.7435 -103.1302 -3.4775 0.9148 -0.1299

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