GENERAL INFO

Title: 000087533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -926.533830784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 -8.8334 0.0000 8.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7742 -115.7492 -112.3957 -0.0026 -12.6814 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -926.533831851 Eh
Zero-point correction 0.197210 Eh
Thermal correction to Energy 0.212483 Eh
Thermal correction to Enthalpy 0.213427 Eh
Thermal correction to Gibbs Free Energy 0.153482 Eh
Sum of electronic and zero-point Energies -926.336622 Eh
Sum of electronic and thermal Energies -926.321349 Eh
Sum of electronic and thermal Enthalpies -926.320405 Eh
Sum of electronic and thermal Free Energies -926.380350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 8.8334 0.0003 8.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1600 -114.4103 -112.0101 -0.0053 12.8511 -0.0014

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