GENERAL INFO

Title: 000001828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 7
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: -985.067535360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1246 0.4707 -0.8885 3.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5172 -111.1059 -105.2334 7.6689 3.5564 4.6315

JOB |

Energies

Energy Value Units
SCF Done: -985.067549742 Eh
Zero-point correction 0.222384 Eh
Thermal correction to Energy 0.239354 Eh
Thermal correction to Enthalpy 0.240299 Eh
Thermal correction to Gibbs Free Energy 0.177527 Eh
Sum of electronic and zero-point Energies -984.845166 Eh
Sum of electronic and thermal Energies -984.828195 Eh
Sum of electronic and thermal Enthalpies -984.827251 Eh
Sum of electronic and thermal Free Energies -984.890023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1626 -0.2925 -0.8292 3.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9390 -109.7946 -106.0663 8.4901 -2.5740 -4.8626

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