GENERAL INFO

Title: 000245633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O7
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: -1059.77768922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4971 3.5279 -2.2592 6.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6610 -116.7661 -116.2109 -4.8836 -8.7133 -0.6069

JOB |

Energies

Energy Value Units
SCF Done: -1059.77766146 Eh
Zero-point correction 0.205288 Eh
Thermal correction to Energy 0.224640 Eh
Thermal correction to Enthalpy 0.225584 Eh
Thermal correction to Gibbs Free Energy 0.154654 Eh
Sum of electronic and zero-point Energies -1059.572373 Eh
Sum of electronic and thermal Energies -1059.553022 Eh
Sum of electronic and thermal Enthalpies -1059.552078 Eh
Sum of electronic and thermal Free Energies -1059.623008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1998 -4.5045 -0.6638 6.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4796 -116.0832 -115.9552 -0.7326 9.2961 0.3873

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