GENERAL INFO

Title: 000228613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N3O3
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: -850.227812662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5446 2.2897 0.0048 6.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2898 -104.9309 -103.7076 -8.9366 -0.0259 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -850.227812525 Eh
Zero-point correction 0.171963 Eh
Thermal correction to Energy 0.184941 Eh
Thermal correction to Enthalpy 0.185885 Eh
Thermal correction to Gibbs Free Energy 0.131934 Eh
Sum of electronic and zero-point Energies -850.055850 Eh
Sum of electronic and thermal Energies -850.042872 Eh
Sum of electronic and thermal Enthalpies -850.041928 Eh
Sum of electronic and thermal Free Energies -850.095878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5458 -2.2863 0.0048 6.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3621 -104.7485 -103.7076 -8.5243 0.0256 0.0005

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