GENERAL INFO

Title: 000104689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1482.95241565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0918 2.0734 -0.0411 9.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9197 -103.9284 -98.8990 -3.9496 0.0305 0.5233

JOB |

Energies

Energy Value Units
SCF Done: -1482.95236987 Eh
Zero-point correction 0.124492 Eh
Thermal correction to Energy 0.138879 Eh
Thermal correction to Enthalpy 0.139824 Eh
Thermal correction to Gibbs Free Energy 0.080849 Eh
Sum of electronic and zero-point Energies -1482.827878 Eh
Sum of electronic and thermal Energies -1482.813490 Eh
Sum of electronic and thermal Enthalpies -1482.812546 Eh
Sum of electronic and thermal Free Energies -1482.871521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7040 -3.2275 0.8921 9.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9092 -102.9741 -99.0616 6.1034 -0.0958 0.6452

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