GENERAL INFO

Title: 000007404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4447
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: -1443.70840400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4554 -0.0014 -0.3981 1.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9883 -85.6399 -92.6329 -0.0309 0.6208 0.0249

JOB |

Energies

Energy Value Units
SCF Done: -1443.70842527 Eh
Zero-point correction 0.097682 Eh
Thermal correction to Energy 0.110189 Eh
Thermal correction to Enthalpy 0.111133 Eh
Thermal correction to Gibbs Free Energy 0.056665 Eh
Sum of electronic and zero-point Energies -1443.610743 Eh
Sum of electronic and thermal Energies -1443.598236 Eh
Sum of electronic and thermal Enthalpies -1443.597292 Eh
Sum of electronic and thermal Free Energies -1443.651760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4783 0.0026 -0.3021 1.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1463 -85.6398 -92.7777 0.0218 -3.0782 0.0289

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