GENERAL INFO

Title: 000296056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186518
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: -834.449325064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8762 0.7674 -3.6107 5.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3836 -100.1965 -99.7045 23.6125 6.4180 -4.7708

JOB |

Energies

Energy Value Units
SCF Done: -834.449314378 Eh
Zero-point correction 0.195149 Eh
Thermal correction to Energy 0.211145 Eh
Thermal correction to Enthalpy 0.212089 Eh
Thermal correction to Gibbs Free Energy 0.149170 Eh
Sum of electronic and zero-point Energies -834.254166 Eh
Sum of electronic and thermal Energies -834.238170 Eh
Sum of electronic and thermal Enthalpies -834.237226 Eh
Sum of electronic and thermal Free Energies -834.300145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9794 1.1987 -3.3729 5.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5523 -99.5570 -101.5337 22.6430 9.1321 -5.6958

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