GENERAL INFO

Title: 000019733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 N 2 O 4 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: -1575.19461622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1508 1.8638 2.8798 3.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6164 -120.2375 -106.3145 6.5042 15.1823 -2.3593

JOB |

Energies

Energy Value Units
SCF Done: -1575.19462504 Eh
Zero-point correction 0.125748 Eh
Thermal correction to Energy 0.140782 Eh
Thermal correction to Enthalpy 0.141727 Eh
Thermal correction to Gibbs Free Energy 0.083216 Eh
Sum of electronic and zero-point Energies -1575.068877 Eh
Sum of electronic and thermal Energies -1575.053843 Eh
Sum of electronic and thermal Enthalpies -1575.052898 Eh
Sum of electronic and thermal Free Energies -1575.111409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0175 2.1393 2.6853 3.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9667 -121.0934 -107.5631 6.6967 13.1715 -1.8231

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