GENERAL INFO

Title: 000274277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O5
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: -908.400560776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8290 -3.5315 -0.0623 4.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0924 -104.7793 -105.0050 25.5450 0.6316 -0.1240

JOB |

Energies

Energy Value Units
SCF Done: -908.400560886 Eh
Zero-point correction 0.178637 Eh
Thermal correction to Energy 0.194023 Eh
Thermal correction to Enthalpy 0.194968 Eh
Thermal correction to Gibbs Free Energy 0.135012 Eh
Sum of electronic and zero-point Energies -908.221924 Eh
Sum of electronic and thermal Energies -908.206537 Eh
Sum of electronic and thermal Enthalpies -908.205593 Eh
Sum of electronic and thermal Free Energies -908.265549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7134 3.6212 -0.0584 4.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3447 -107.0294 -104.8093 24.9833 2.0565 1.5031

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