GENERAL INFO

Title: 000110080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 2 N 1 O 5 S 1
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: -2017.44444121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1071 1.0616 -1.1477 7.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1789 -124.8821 -116.6056 -3.0799 2.6749 -3.2727

JOB |

Energies

Energy Value Units
SCF Done: -2017.44442206 Eh
Zero-point correction 0.117518 Eh
Thermal correction to Energy 0.134088 Eh
Thermal correction to Enthalpy 0.135032 Eh
Thermal correction to Gibbs Free Energy 0.072741 Eh
Sum of electronic and zero-point Energies -2017.326904 Eh
Sum of electronic and thermal Energies -2017.310334 Eh
Sum of electronic and thermal Enthalpies -2017.309390 Eh
Sum of electronic and thermal Free Energies -2017.371681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1466 0.5639 1.2530 7.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4875 -124.0785 -116.9230 2.7695 2.8156 3.7146

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