GENERAL INFO

Title: 000006952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3222
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: -1175.02543774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7544 2.7234 -0.0575 3.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5279 -90.9338 -83.6990 -2.8135 -0.0196 0.1958

JOB |

Energies

Energy Value Units
SCF Done: -1175.02543154 Eh
Zero-point correction 0.094414 Eh
Thermal correction to Energy 0.105348 Eh
Thermal correction to Enthalpy 0.106292 Eh
Thermal correction to Gibbs Free Energy 0.056621 Eh
Sum of electronic and zero-point Energies -1174.931018 Eh
Sum of electronic and thermal Energies -1174.920084 Eh
Sum of electronic and thermal Enthalpies -1174.919140 Eh
Sum of electronic and thermal Free Energies -1174.968811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3154 2.9605 0.0026 3.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1545 -93.8067 -83.6935 5.4130 -0.0089 0.0347

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