GENERAL INFO

Title: 000221007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132967
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: -833.376697527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8751 4.0909 -2.7731 5.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5992 -99.7009 -92.0174 3.8483 0.8409 -5.7118

JOB |

Energies

Energy Value Units
SCF Done: -833.376695200 Eh
Zero-point correction 0.175994 Eh
Thermal correction to Energy 0.190387 Eh
Thermal correction to Enthalpy 0.191331 Eh
Thermal correction to Gibbs Free Energy 0.132673 Eh
Sum of electronic and zero-point Energies -833.200701 Eh
Sum of electronic and thermal Energies -833.186308 Eh
Sum of electronic and thermal Enthalpies -833.185364 Eh
Sum of electronic and thermal Free Energies -833.244022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0982 4.7369 0.8093 5.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4041 -89.4784 -101.4308 1.9970 3.3982 -4.1142

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