GENERAL INFO

Title: 000193539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -910.598481134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3025 0.4205 -0.1620 8.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7278 -107.3908 -101.7298 -2.6160 4.7550 -8.2643

JOB |

Energies

Energy Value Units
SCF Done: -910.598472246 Eh
Zero-point correction 0.209764 Eh
Thermal correction to Energy 0.225614 Eh
Thermal correction to Enthalpy 0.226558 Eh
Thermal correction to Gibbs Free Energy 0.163801 Eh
Sum of electronic and zero-point Energies -910.388709 Eh
Sum of electronic and thermal Energies -910.372858 Eh
Sum of electronic and thermal Enthalpies -910.371914 Eh
Sum of electronic and thermal Free Energies -910.434671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3146 -0.0021 0.0007 8.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3515 -96.3791 -113.2719 6.6477 0.2230 0.0277

Report data Creative Commons License
This HTML file Creative Commons License