GENERAL INFO

Title: 000283173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180388
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: -834.489478049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2124 7.3296 0.0013 8.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4907 -100.3083 -98.7135 6.6992 0.0007 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -834.489471674 Eh
Zero-point correction 0.198034 Eh
Thermal correction to Energy 0.213091 Eh
Thermal correction to Enthalpy 0.214035 Eh
Thermal correction to Gibbs Free Energy 0.154230 Eh
Sum of electronic and zero-point Energies -834.291437 Eh
Sum of electronic and thermal Energies -834.276381 Eh
Sum of electronic and thermal Enthalpies -834.275436 Eh
Sum of electronic and thermal Free Energies -834.335242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3799 7.2075 -0.0001 8.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1959 -99.5302 -98.7135 7.6312 -0.0014 -0.0021

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