GENERAL INFO

Title: 000111523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 N 1 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: -1443.76747425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0013 4.0285 0.0684 5.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3071 -90.9952 -89.2088 7.3679 -1.4194 -3.1060

JOB |

Energies

Energy Value Units
SCF Done: -1443.76743465 Eh
Zero-point correction 0.096333 Eh
Thermal correction to Energy 0.109143 Eh
Thermal correction to Enthalpy 0.110087 Eh
Thermal correction to Gibbs Free Energy 0.055661 Eh
Sum of electronic and zero-point Energies -1443.671102 Eh
Sum of electronic and thermal Energies -1443.658291 Eh
Sum of electronic and thermal Enthalpies -1443.657347 Eh
Sum of electronic and thermal Free Energies -1443.711774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1649 3.8485 -0.2996 5.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0853 -90.4058 -89.0270 8.7170 -2.0504 -2.6805

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