GENERAL INFO

Title: 000251923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O7
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: -1099.12728021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3371 -6.4081 -0.1660 12.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9898 -123.2203 -118.4443 1.0162 -1.3023 1.8207

JOB |

Energies

Energy Value Units
SCF Done: -1099.12724761 Eh
Zero-point correction 0.234919 Eh
Thermal correction to Energy 0.255985 Eh
Thermal correction to Enthalpy 0.256929 Eh
Thermal correction to Gibbs Free Energy 0.182923 Eh
Sum of electronic and zero-point Energies -1098.892329 Eh
Sum of electronic and thermal Energies -1098.871263 Eh
Sum of electronic and thermal Enthalpies -1098.870319 Eh
Sum of electronic and thermal Free Energies -1098.944324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9331 9.0977 -1.4979 12.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3839 -124.2694 -118.9541 -3.6158 1.2377 2.1667

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