GENERAL INFO

Title: 000291642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181719
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: -834.471961244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0308 5.5901 -0.7847 6.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6873 -91.3694 -101.6393 27.0934 2.4645 5.4871

JOB |

Energies

Energy Value Units
SCF Done: -834.471908447 Eh
Zero-point correction 0.198025 Eh
Thermal correction to Energy 0.212873 Eh
Thermal correction to Enthalpy 0.213817 Eh
Thermal correction to Gibbs Free Energy 0.156336 Eh
Sum of electronic and zero-point Energies -834.273884 Eh
Sum of electronic and thermal Energies -834.259036 Eh
Sum of electronic and thermal Enthalpies -834.258092 Eh
Sum of electronic and thermal Free Energies -834.315572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8415 -5.0293 -0.9996 6.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7797 -99.2572 -101.5998 29.3260 -1.8229 -3.2172

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