GENERAL INFO

Title: 000183611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -908.384290020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3851 -3.1242 1.1304 5.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8983 -110.1358 -104.1002 -16.2381 -14.7259 8.8933

JOB |

Energies

Energy Value Units
SCF Done: -908.384292264 Eh
Zero-point correction 0.178311 Eh
Thermal correction to Energy 0.193276 Eh
Thermal correction to Enthalpy 0.194220 Eh
Thermal correction to Gibbs Free Energy 0.134590 Eh
Sum of electronic and zero-point Energies -908.205982 Eh
Sum of electronic and thermal Energies -908.191017 Eh
Sum of electronic and thermal Enthalpies -908.190072 Eh
Sum of electronic and thermal Free Energies -908.249702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3738 3.0910 -1.2580 5.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4396 -109.5076 -104.3623 16.5421 14.1408 9.2505

Report data Creative Commons License
This HTML file Creative Commons License