GENERAL INFO

Title: 000028853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 6
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: -984.682208289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0547 -0.4650 -2.7906 4.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5434 -106.8724 -107.0426 -5.6350 -6.4173 -1.3447

JOB |

Energies

Energy Value Units
SCF Done: -984.682199899 Eh
Zero-point correction 0.202271 Eh
Thermal correction to Energy 0.220331 Eh
Thermal correction to Enthalpy 0.221275 Eh
Thermal correction to Gibbs Free Energy 0.153932 Eh
Sum of electronic and zero-point Energies -984.479929 Eh
Sum of electronic and thermal Energies -984.461869 Eh
Sum of electronic and thermal Enthalpies -984.460925 Eh
Sum of electronic and thermal Free Energies -984.528268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9786 -0.4660 2.8715 4.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6575 -107.1380 -107.6710 5.4712 -6.8884 1.4647

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