GENERAL INFO

Title: 000017967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 5 O 8
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: -1335.12965821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 3.2181 0.0009 3.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9647 -166.6315 -142.0147 0.0107 4.7705 -0.0104

JOB |

Energies

Energy Value Units
SCF Done: -1335.12965747 Eh
Zero-point correction 0.199174 Eh
Thermal correction to Energy 0.219888 Eh
Thermal correction to Enthalpy 0.220832 Eh
Thermal correction to Gibbs Free Energy 0.147140 Eh
Sum of electronic and zero-point Energies -1334.930484 Eh
Sum of electronic and thermal Energies -1334.909769 Eh
Sum of electronic and thermal Enthalpies -1334.908825 Eh
Sum of electronic and thermal Free Energies -1334.982517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 -3.2181 -0.0003 3.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0766 -166.4655 -141.9031 -0.0004 -3.9646 -0.0049

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