GENERAL INFO

Title: 000076730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 3 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: -925.367825523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -9.4629 0.0005 9.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8310 -100.0697 -109.1626 0.0004 0.0131 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -925.367825524 Eh
Zero-point correction 0.176886 Eh
Thermal correction to Energy 0.191100 Eh
Thermal correction to Enthalpy 0.192044 Eh
Thermal correction to Gibbs Free Energy 0.134741 Eh
Sum of electronic and zero-point Energies -925.190940 Eh
Sum of electronic and thermal Energies -925.176726 Eh
Sum of electronic and thermal Enthalpies -925.175782 Eh
Sum of electronic and thermal Free Energies -925.233085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 9.4629 0.0005 9.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8311 -99.1591 -109.1626 0.0000 -0.0131 0.0007

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