GENERAL INFO

Title: 000185254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 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: -1364.32769901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6568 1.3843 -0.0426 2.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1475 -108.3082 -108.7101 11.4750 -0.8244 -0.6559

JOB |

Energies

Energy Value Units
SCF Done: -1364.32767618 Eh
Zero-point correction 0.115946 Eh
Thermal correction to Energy 0.130916 Eh
Thermal correction to Enthalpy 0.131861 Eh
Thermal correction to Gibbs Free Energy 0.071149 Eh
Sum of electronic and zero-point Energies -1364.211730 Eh
Sum of electronic and thermal Energies -1364.196760 Eh
Sum of electronic and thermal Enthalpies -1364.195816 Eh
Sum of electronic and thermal Free Energies -1364.256527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7077 1.2831 -0.0089 2.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7747 -108.6730 -108.7657 13.6958 0.0831 -0.7737

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