GENERAL INFO

Title: 000031603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -945.420263827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4301 -0.5430 0.9147 4.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5826 -96.3228 -102.8930 -25.7554 2.4251 -2.8809

JOB |

Energies

Energy Value Units
SCF Done: -945.420277481 Eh
Zero-point correction 0.174087 Eh
Thermal correction to Energy 0.190917 Eh
Thermal correction to Enthalpy 0.191861 Eh
Thermal correction to Gibbs Free Energy 0.127165 Eh
Sum of electronic and zero-point Energies -945.246191 Eh
Sum of electronic and thermal Energies -945.229361 Eh
Sum of electronic and thermal Enthalpies -945.228417 Eh
Sum of electronic and thermal Free Energies -945.293112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3681 -0.9779 0.8496 4.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6308 -101.0711 -102.9523 -26.1511 2.2987 -2.9755

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