GENERAL INFO

Title: 000237247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N3O7
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: -1150.63914360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9243 -0.9714 1.3562 4.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4795 -149.9777 -119.0812 -3.3457 8.1063 -2.7696

JOB |

Energies

Energy Value Units
SCF Done: -1150.63915544 Eh
Zero-point correction 0.184032 Eh
Thermal correction to Energy 0.202532 Eh
Thermal correction to Enthalpy 0.203476 Eh
Thermal correction to Gibbs Free Energy 0.134994 Eh
Sum of electronic and zero-point Energies -1150.455123 Eh
Sum of electronic and thermal Energies -1150.436623 Eh
Sum of electronic and thermal Enthalpies -1150.435679 Eh
Sum of electronic and thermal Free Energies -1150.504161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0990 -0.6373 0.9862 4.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9518 -149.8594 -120.9920 -2.3357 8.7719 -4.1707

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