GENERAL INFO

Title: 000038722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 N 2 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: -831.974828982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2158 6.5853 -0.0001 9.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1152 -96.5360 -97.9618 13.1480 -0.0151 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -831.974828759 Eh
Zero-point correction 0.149799 Eh
Thermal correction to Energy 0.164096 Eh
Thermal correction to Enthalpy 0.165040 Eh
Thermal correction to Gibbs Free Energy 0.106337 Eh
Sum of electronic and zero-point Energies -831.825030 Eh
Sum of electronic and thermal Energies -831.810733 Eh
Sum of electronic and thermal Enthalpies -831.809789 Eh
Sum of electronic and thermal Free Energies -831.868492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2035 -6.5987 -0.0006 9.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0062 -96.6699 -97.9618 12.7043 0.0061 -0.0020

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