GENERAL INFO

Title: 000125542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65931
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: -834.539201425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9134 -0.6093 0.8775 4.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6088 -110.0635 -99.6816 1.1380 -2.9589 -11.8145

JOB |

Energies

Energy Value Units
SCF Done: -834.539199948 Eh
Zero-point correction 0.197708 Eh
Thermal correction to Energy 0.213051 Eh
Thermal correction to Enthalpy 0.213995 Eh
Thermal correction to Gibbs Free Energy 0.152949 Eh
Sum of electronic and zero-point Energies -834.341492 Eh
Sum of electronic and thermal Energies -834.326149 Eh
Sum of electronic and thermal Enthalpies -834.325205 Eh
Sum of electronic and thermal Free Energies -834.386250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9232 0.1311 -1.0227 4.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2474 -117.6308 -92.1876 -0.0470 2.5542 -1.9573

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