GENERAL INFO

Title: 000032092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -870.191058426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2061 -0.0001 0.0012 12.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4981 -110.0971 -101.8789 -0.0001 0.0028 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -870.191058426 Eh
Zero-point correction 0.160082 Eh
Thermal correction to Energy 0.173714 Eh
Thermal correction to Enthalpy 0.174658 Eh
Thermal correction to Gibbs Free Energy 0.118908 Eh
Sum of electronic and zero-point Energies -870.030977 Eh
Sum of electronic and thermal Energies -870.017345 Eh
Sum of electronic and thermal Enthalpies -870.016400 Eh
Sum of electronic and thermal Free Energies -870.072151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2061 0.0000 0.0024 12.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2290 -110.0971 -101.8789 0.0000 -0.0047 0.0005

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