GENERAL INFO

Title: 000013681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 N 2 O 5
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: -1175.01994988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6099 5.1968 0.0016 5.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5439 -86.7401 -83.7129 5.6225 -0.0092 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1175.01996864 Eh
Zero-point correction 0.094822 Eh
Thermal correction to Energy 0.106022 Eh
Thermal correction to Enthalpy 0.106966 Eh
Thermal correction to Gibbs Free Energy 0.056620 Eh
Sum of electronic and zero-point Energies -1174.925147 Eh
Sum of electronic and thermal Energies -1174.913946 Eh
Sum of electronic and thermal Enthalpies -1174.913002 Eh
Sum of electronic and thermal Free Energies -1174.963348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5463 4.9992 0.0016 5.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0770 -92.2065 -83.7131 8.4248 -0.0104 -0.0055

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