GENERAL INFO

Title: 000241280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O6
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: -985.842519126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8557 9.2304 0.0064 10.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2232 -114.8017 -114.4293 -2.3267 -0.0326 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -985.842519159 Eh
Zero-point correction 0.227319 Eh
Thermal correction to Energy 0.244445 Eh
Thermal correction to Enthalpy 0.245389 Eh
Thermal correction to Gibbs Free Energy 0.179369 Eh
Sum of electronic and zero-point Energies -985.615200 Eh
Sum of electronic and thermal Energies -985.598075 Eh
Sum of electronic and thermal Enthalpies -985.597130 Eh
Sum of electronic and thermal Free Energies -985.663150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8509 -9.2329 0.0008 10.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4620 -114.3849 -114.4293 3.3898 0.0239 -0.0062

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