GENERAL INFO

Title: 000214647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4N2O4
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: -792.775881924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7936 -2.7347 -0.0033 3.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5799 -95.4598 -88.6223 9.6242 -0.0053 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -792.775883191 Eh
Zero-point correction 0.123440 Eh
Thermal correction to Energy 0.135913 Eh
Thermal correction to Enthalpy 0.136857 Eh
Thermal correction to Gibbs Free Energy 0.083639 Eh
Sum of electronic and zero-point Energies -792.652443 Eh
Sum of electronic and thermal Energies -792.639971 Eh
Sum of electronic and thermal Enthalpies -792.639026 Eh
Sum of electronic and thermal Free Energies -792.692244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7880 -2.7383 0.0033 3.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1453 -95.4356 -88.6223 -9.3609 -0.0057 0.0018

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