GENERAL INFO

Title: 000221812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130480
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: -1150.65804367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5410 0.8653 -4.8246 6.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2164 -149.5030 -123.7338 9.8020 -9.5304 -1.3354

JOB |

Energies

Energy Value Units
SCF Done: -1150.65802964 Eh
Zero-point correction 0.184667 Eh
Thermal correction to Energy 0.203047 Eh
Thermal correction to Enthalpy 0.203991 Eh
Thermal correction to Gibbs Free Energy 0.134614 Eh
Sum of electronic and zero-point Energies -1150.473363 Eh
Sum of electronic and thermal Energies -1150.454983 Eh
Sum of electronic and thermal Enthalpies -1150.454039 Eh
Sum of electronic and thermal Free Energies -1150.523415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4721 1.5352 -4.7212 6.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9945 -146.8171 -124.7001 10.2112 -9.4364 -2.9045

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