GENERAL INFO

Title: 000193091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 9
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: -1212.66838696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9716 1.4667 3.9759 5.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0007 -127.1060 -129.8852 16.5861 0.2388 12.6861

JOB |

Energies

Energy Value Units
SCF Done: -1212.66836601 Eh
Zero-point correction 0.264484 Eh
Thermal correction to Energy 0.284899 Eh
Thermal correction to Enthalpy 0.285843 Eh
Thermal correction to Gibbs Free Energy 0.215424 Eh
Sum of electronic and zero-point Energies -1212.403882 Eh
Sum of electronic and thermal Energies -1212.383467 Eh
Sum of electronic and thermal Enthalpies -1212.382523 Eh
Sum of electronic and thermal Free Energies -1212.452942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1317 -0.9706 -4.0055 5.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0846 -130.4502 -127.9041 -16.6141 -2.7840 11.3329

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