GENERAL INFO

Title: 000262401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6ClN3O5
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: -1421.91805084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5534 -0.7138 -2.9634 3.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0073 -119.3623 -129.2728 -3.1261 -13.9526 0.3866

JOB |

Energies

Energy Value Units
SCF Done: -1421.91805732 Eh
Zero-point correction 0.165336 Eh
Thermal correction to Energy 0.182033 Eh
Thermal correction to Enthalpy 0.182977 Eh
Thermal correction to Gibbs Free Energy 0.118599 Eh
Sum of electronic and zero-point Energies -1421.752721 Eh
Sum of electronic and thermal Energies -1421.736024 Eh
Sum of electronic and thermal Enthalpies -1421.735080 Eh
Sum of electronic and thermal Free Energies -1421.799458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7195 -2.9560 -0.0825 3.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3507 -127.3903 -120.1970 12.2187 1.6890 1.3663

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