GENERAL INFO

Title: 000014568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9221
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: -1483.03242350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0717 -3.9242 2.8484 5.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6679 -100.5872 -97.5880 -4.6909 -12.5371 4.4009

JOB |

Energies

Energy Value Units
SCF Done: -1483.03240270 Eh
Zero-point correction 0.124830 Eh
Thermal correction to Energy 0.139207 Eh
Thermal correction to Enthalpy 0.140152 Eh
Thermal correction to Gibbs Free Energy 0.082846 Eh
Sum of electronic and zero-point Energies -1482.907573 Eh
Sum of electronic and thermal Energies -1482.893195 Eh
Sum of electronic and thermal Enthalpies -1482.892251 Eh
Sum of electronic and thermal Free Energies -1482.949557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8413 4.1472 2.6859 5.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8966 -101.0846 -98.8587 -5.7035 10.8443 -4.2170

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