GENERAL INFO

Title: 000104087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -1252.30998108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0986 2.2073 0.0021 3.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3983 -124.6892 -94.0268 -8.6720 0.0274 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1252.30998432 Eh
Zero-point correction 0.126876 Eh
Thermal correction to Energy 0.139822 Eh
Thermal correction to Enthalpy 0.140766 Eh
Thermal correction to Gibbs Free Energy 0.086163 Eh
Sum of electronic and zero-point Energies -1252.183109 Eh
Sum of electronic and thermal Energies -1252.170162 Eh
Sum of electronic and thermal Enthalpies -1252.169218 Eh
Sum of electronic and thermal Free Energies -1252.223821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0820 2.2304 -0.0026 3.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2503 -124.7217 -94.0268 9.1875 0.0298 -0.0022

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