GENERAL INFO

Title: 000221479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4N2O6
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: -943.124687067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7968 -123.3760 -95.1575 -0.0001 18.8989 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -943.124693777 Eh
Zero-point correction 0.131047 Eh
Thermal correction to Energy 0.146105 Eh
Thermal correction to Enthalpy 0.147049 Eh
Thermal correction to Gibbs Free Energy 0.089069 Eh
Sum of electronic and zero-point Energies -942.993647 Eh
Sum of electronic and thermal Energies -942.978589 Eh
Sum of electronic and thermal Enthalpies -942.977644 Eh
Sum of electronic and thermal Free Energies -943.035625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8156 -123.3758 -96.1391 0.0000 19.0704 0.0000

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