GENERAL INFO

Title: 000271874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O7
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: -1061.00446671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3725 -1.5868 -0.2873 5.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7427 -140.6580 -112.1655 12.2973 1.7757 -3.0721

JOB |

Energies

Energy Value Units
SCF Done: -1061.00440437 Eh
Zero-point correction 0.229677 Eh
Thermal correction to Energy 0.248698 Eh
Thermal correction to Enthalpy 0.249642 Eh
Thermal correction to Gibbs Free Energy 0.179100 Eh
Sum of electronic and zero-point Energies -1060.774728 Eh
Sum of electronic and thermal Energies -1060.755706 Eh
Sum of electronic and thermal Enthalpies -1060.754762 Eh
Sum of electronic and thermal Free Energies -1060.825304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3908 1.5507 -0.0046 5.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3235 -141.2785 -111.8572 11.9418 -0.3502 -0.1075

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