GENERAL INFO

Title: 000096161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 N 2 O 6
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: -1327.46540633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0312 -0.8866 0.2268 5.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6695 -127.9418 -103.5904 -3.4194 0.9148 -0.8996

JOB |

Energies

Energy Value Units
SCF Done: -1327.46539671 Eh
Zero-point correction 0.131686 Eh
Thermal correction to Energy 0.147660 Eh
Thermal correction to Enthalpy 0.148605 Eh
Thermal correction to Gibbs Free Energy 0.086020 Eh
Sum of electronic and zero-point Energies -1327.333711 Eh
Sum of electronic and thermal Energies -1327.317736 Eh
Sum of electronic and thermal Enthalpies -1327.316792 Eh
Sum of electronic and thermal Free Energies -1327.379377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0140 1.0049 -0.0149 5.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9993 -127.7739 -103.7064 4.2753 -0.2672 -1.4407

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