GENERAL INFO

Title: 000090436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -946.609166097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3454 -3.9572 2.3870 6.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4292 -106.1526 -106.6732 2.7847 0.6210 0.1140

JOB |

Energies

Energy Value Units
SCF Done: -946.609173080 Eh
Zero-point correction 0.196497 Eh
Thermal correction to Energy 0.213802 Eh
Thermal correction to Enthalpy 0.214746 Eh
Thermal correction to Gibbs Free Energy 0.148449 Eh
Sum of electronic and zero-point Energies -946.412676 Eh
Sum of electronic and thermal Energies -946.395371 Eh
Sum of electronic and thermal Enthalpies -946.394427 Eh
Sum of electronic and thermal Free Energies -946.460724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2710 -4.3701 -1.7035 6.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3792 -106.2837 -106.5274 -2.0125 1.3966 0.0627

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