GENERAL INFO

Title: 000278422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176990
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: -985.878660280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8166 0.0916 -0.5378 5.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4109 -137.2117 -106.6840 1.8519 0.0449 -2.9886

JOB |

Energies

Energy Value Units
SCF Done: -985.878650418 Eh
Zero-point correction 0.225164 Eh
Thermal correction to Energy 0.243764 Eh
Thermal correction to Enthalpy 0.244708 Eh
Thermal correction to Gibbs Free Energy 0.176153 Eh
Sum of electronic and zero-point Energies -985.653486 Eh
Sum of electronic and thermal Energies -985.634886 Eh
Sum of electronic and thermal Enthalpies -985.633942 Eh
Sum of electronic and thermal Free Energies -985.702498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8317 0.1538 -0.3223 5.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2929 -137.3524 -106.6065 1.5065 0.1500 2.7329

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