GENERAL INFO

Title: 000172894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 3 O 6
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: -1075.52257090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7347 -0.0025 -4.3881 4.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8574 -143.8875 -123.3498 -0.0362 9.8946 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1075.52255039 Eh
Zero-point correction 0.180820 Eh
Thermal correction to Energy 0.198134 Eh
Thermal correction to Enthalpy 0.199078 Eh
Thermal correction to Gibbs Free Energy 0.133881 Eh
Sum of electronic and zero-point Energies -1075.341730 Eh
Sum of electronic and thermal Energies -1075.324417 Eh
Sum of electronic and thermal Enthalpies -1075.323473 Eh
Sum of electronic and thermal Free Energies -1075.388670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1258 0.0021 -4.2125 4.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8472 -143.8868 -120.7422 -0.1000 -12.5472 0.0284

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