GENERAL INFO

Title: 000291166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182071
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: -1061.13227202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0283 4.3884 4.6640 7.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7595 -126.5504 -120.3584 36.4723 -2.8021 -8.2538

JOB |

Energies

Energy Value Units
SCF Done: -1061.13224942 Eh
Zero-point correction 0.232202 Eh
Thermal correction to Energy 0.250814 Eh
Thermal correction to Enthalpy 0.251758 Eh
Thermal correction to Gibbs Free Energy 0.184189 Eh
Sum of electronic and zero-point Energies -1060.900048 Eh
Sum of electronic and thermal Energies -1060.881436 Eh
Sum of electronic and thermal Enthalpies -1060.880492 Eh
Sum of electronic and thermal Free Energies -1060.948060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6950 4.6590 -4.6061 7.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0236 -133.1525 -119.6782 -35.5189 -3.4967 8.1715

Report data Creative Commons License
This HTML file Creative Commons License