GENERAL INFO

Title: 000039228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2 O 5
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: -791.815327951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4851 1.6790 0.0022 3.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3207 -90.8075 -83.1129 -6.9954 0.0119 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -791.815329504 Eh
Zero-point correction 0.116647 Eh
Thermal correction to Energy 0.128419 Eh
Thermal correction to Enthalpy 0.129363 Eh
Thermal correction to Gibbs Free Energy 0.077487 Eh
Sum of electronic and zero-point Energies -791.698682 Eh
Sum of electronic and thermal Energies -791.686911 Eh
Sum of electronic and thermal Enthalpies -791.685966 Eh
Sum of electronic and thermal Free Energies -791.737843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4937 -1.6610 0.0022 3.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3060 -90.9174 -83.1129 -6.9596 -0.0116 0.0009

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