GENERAL INFO

Title: 000264816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O4
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: -834.587141329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5627 4.1596 2.8943 7.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4897 -96.7249 -97.8616 -5.0978 1.5927 4.5661

JOB |

Energies

Energy Value Units
SCF Done: -834.587136052 Eh
Zero-point correction 0.198051 Eh
Thermal correction to Energy 0.213686 Eh
Thermal correction to Enthalpy 0.214631 Eh
Thermal correction to Gibbs Free Energy 0.152311 Eh
Sum of electronic and zero-point Energies -834.389085 Eh
Sum of electronic and thermal Energies -834.373450 Eh
Sum of electronic and thermal Enthalpies -834.372505 Eh
Sum of electronic and thermal Free Energies -834.434825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3496 5.2794 0.3648 7.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6517 -93.2824 -101.6998 -1.8357 1.1818 2.5329

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