GENERAL INFO

Title: 000154576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 N 2 O 5
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: -945.202774325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -5.9697 0.0016 5.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5547 -111.7315 -107.2928 -0.0019 0.0112 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -945.202774324 Eh
Zero-point correction 0.163668 Eh
Thermal correction to Energy 0.177764 Eh
Thermal correction to Enthalpy 0.178708 Eh
Thermal correction to Gibbs Free Energy 0.121483 Eh
Sum of electronic and zero-point Energies -945.039107 Eh
Sum of electronic and thermal Energies -945.025010 Eh
Sum of electronic and thermal Enthalpies -945.024066 Eh
Sum of electronic and thermal Free Energies -945.081292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 5.9697 0.0016 5.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5548 -111.1319 -107.2928 -0.0014 -0.0112 -0.0037

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