GENERAL INFO

Title: 000125541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -834.533703251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0699 0.6517 -0.6685 2.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2376 -104.2529 -102.7995 -2.7194 2.5513 -14.0479

JOB |

Energies

Energy Value Units
SCF Done: -834.533708622 Eh
Zero-point correction 0.197413 Eh
Thermal correction to Energy 0.212861 Eh
Thermal correction to Enthalpy 0.213805 Eh
Thermal correction to Gibbs Free Energy 0.152462 Eh
Sum of electronic and zero-point Energies -834.336295 Eh
Sum of electronic and thermal Energies -834.320848 Eh
Sum of electronic and thermal Enthalpies -834.319904 Eh
Sum of electronic and thermal Free Energies -834.381247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0717 -0.4744 -0.7997 2.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0402 -110.1483 -96.9662 1.9543 3.0615 12.3933

Report data Creative Commons License
This HTML file Creative Commons License