GENERAL INFO

Title: 000240008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O5
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: -985.831727521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3722 -0.9407 -3.0423 3.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0801 -115.1811 -114.2799 -0.0875 -21.8055 4.0399

JOB |

Energies

Energy Value Units
SCF Done: -985.831724852 Eh
Zero-point correction 0.212984 Eh
Thermal correction to Energy 0.230651 Eh
Thermal correction to Enthalpy 0.231595 Eh
Thermal correction to Gibbs Free Energy 0.164311 Eh
Sum of electronic and zero-point Energies -985.618741 Eh
Sum of electronic and thermal Energies -985.601074 Eh
Sum of electronic and thermal Enthalpies -985.600129 Eh
Sum of electronic and thermal Free Energies -985.667414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3999 1.1633 -2.9419 3.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3324 -114.0401 -115.3034 -2.0768 21.2223 -4.8362

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