GENERAL INFO

Title: 000153019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98446
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: -870.188655735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7521 -4.9588 0.0016 5.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0496 -97.1238 -101.5939 0.2198 0.0062 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -870.188647885 Eh
Zero-point correction 0.161515 Eh
Thermal correction to Energy 0.174567 Eh
Thermal correction to Enthalpy 0.175511 Eh
Thermal correction to Gibbs Free Energy 0.121383 Eh
Sum of electronic and zero-point Energies -870.027133 Eh
Sum of electronic and thermal Energies -870.014081 Eh
Sum of electronic and thermal Enthalpies -870.013137 Eh
Sum of electronic and thermal Free Energies -870.067265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6597 5.0090 0.0016 5.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8240 -96.7987 -101.5940 -0.1316 -0.0060 -0.0003

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