GENERAL INFO

Title: 000147430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 N 7 O 12
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: -1743.62102956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1997 0.5600 3.2609 3.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2325 -196.5809 -185.4576 -3.7622 0.2274 2.8226

JOB |

Energies

Energy Value Units
SCF Done: -1743.62091882 Eh
Zero-point correction 0.197556 Eh
Thermal correction to Energy 0.224755 Eh
Thermal correction to Enthalpy 0.225700 Eh
Thermal correction to Gibbs Free Energy 0.135479 Eh
Sum of electronic and zero-point Energies -1743.423363 Eh
Sum of electronic and thermal Energies -1743.396163 Eh
Sum of electronic and thermal Enthalpies -1743.395219 Eh
Sum of electronic and thermal Free Energies -1743.485439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1729 0.2658 -3.2993 3.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4316 -197.0608 -184.9987 3.5544 0.8365 -0.1130

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