GENERAL INFO

Title: 000266022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O4
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: -835.650852943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1852 2.3885 3.0317 5.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8905 -90.7314 -98.5012 0.9479 -9.7858 -4.4360

JOB |

Energies

Energy Value Units
SCF Done: -835.650888178 Eh
Zero-point correction 0.218042 Eh
Thermal correction to Energy 0.234547 Eh
Thermal correction to Enthalpy 0.235491 Eh
Thermal correction to Gibbs Free Energy 0.171269 Eh
Sum of electronic and zero-point Energies -835.432847 Eh
Sum of electronic and thermal Energies -835.416342 Eh
Sum of electronic and thermal Enthalpies -835.415397 Eh
Sum of electronic and thermal Free Energies -835.479619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0367 3.7210 -1.5060 5.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4688 -95.9353 -93.4108 1.5852 -9.6841 5.3857

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