GENERAL INFO

Title: 000221500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O7
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: -943.255585180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6066 -0.2782 -0.1143 5.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6503 -123.6278 -94.6527 11.4496 3.9091 -3.3046

JOB |

Energies

Energy Value Units
SCF Done: -943.255635767 Eh
Zero-point correction 0.144106 Eh
Thermal correction to Energy 0.159572 Eh
Thermal correction to Enthalpy 0.160516 Eh
Thermal correction to Gibbs Free Energy 0.099083 Eh
Sum of electronic and zero-point Energies -943.111530 Eh
Sum of electronic and thermal Energies -943.096064 Eh
Sum of electronic and thermal Enthalpies -943.095120 Eh
Sum of electronic and thermal Free Energies -943.156553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4028 -1.5272 0.0760 5.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7180 -117.0036 -94.3249 -18.3448 1.5318 -1.3822

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