GENERAL INFO

Title: 000044491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 O 6
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: -1059.54033961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6560 -0.7768 0.1192 3.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4662 -119.3921 -119.3953 -39.9120 4.1519 0.0364

JOB |

Energies

Energy Value Units
SCF Done: -1059.54034858 Eh
Zero-point correction 0.192330 Eh
Thermal correction to Energy 0.210185 Eh
Thermal correction to Enthalpy 0.211130 Eh
Thermal correction to Gibbs Free Energy 0.142595 Eh
Sum of electronic and zero-point Energies -1059.348019 Eh
Sum of electronic and thermal Energies -1059.330163 Eh
Sum of electronic and thermal Enthalpies -1059.329219 Eh
Sum of electronic and thermal Free Energies -1059.397753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6466 -0.8267 0.0226 3.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4683 -118.4824 -119.3815 -39.5937 -0.0202 0.0340

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