GENERAL INFO

Title: 000075696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 N 2 O 4
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: -792.972722500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0003 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9278 -114.3924 -88.1858 0.0014 -0.0004 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -792.972722501 Eh
Zero-point correction 0.127826 Eh
Thermal correction to Energy 0.139385 Eh
Thermal correction to Enthalpy 0.140329 Eh
Thermal correction to Gibbs Free Energy 0.089832 Eh
Sum of electronic and zero-point Energies -792.844897 Eh
Sum of electronic and thermal Energies -792.833337 Eh
Sum of electronic and thermal Enthalpies -792.832393 Eh
Sum of electronic and thermal Free Energies -792.882890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0003 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9278 -114.3924 -88.1858 0.0006 -0.0004 -0.0011

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