GENERAL INFO

Title: 000100796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1022.78845242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3828 -0.0758 1.4409 6.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3941 -123.3915 -110.7846 0.8539 -20.1371 -0.4916

JOB |

Energies

Energy Value Units
SCF Done: -1022.78845970 Eh
Zero-point correction 0.209456 Eh
Thermal correction to Energy 0.225757 Eh
Thermal correction to Enthalpy 0.226701 Eh
Thermal correction to Gibbs Free Energy 0.162923 Eh
Sum of electronic and zero-point Energies -1022.579004 Eh
Sum of electronic and thermal Energies -1022.562702 Eh
Sum of electronic and thermal Enthalpies -1022.561758 Eh
Sum of electronic and thermal Free Energies -1022.625537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3678 -0.0396 1.5075 6.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3401 -123.4097 -111.0921 -0.0220 -20.1735 0.1504

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