GENERAL INFO

Title: 000221150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O6
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: -907.307290139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1542 -6.5040 3.0090 10.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3831 -90.4925 -100.0399 6.6901 -4.8108 0.2899

JOB |

Energies

Energy Value Units
SCF Done: -907.307261600 Eh
Zero-point correction 0.168047 Eh
Thermal correction to Energy 0.184464 Eh
Thermal correction to Enthalpy 0.185408 Eh
Thermal correction to Gibbs Free Energy 0.122011 Eh
Sum of electronic and zero-point Energies -907.139215 Eh
Sum of electronic and thermal Energies -907.122798 Eh
Sum of electronic and thermal Enthalpies -907.121854 Eh
Sum of electronic and thermal Free Energies -907.185250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7374 7.4865 1.3929 10.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2902 -89.7586 -100.3702 5.1977 4.7172 -1.9817

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