GENERAL INFO

Title: 000066792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 O 5 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: -1558.07781054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2653 4.6855 1.2929 4.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3577 -100.3867 -102.5909 9.5057 -11.5592 -3.5099

JOB |

Energies

Energy Value Units
SCF Done: -1558.07778588 Eh
Zero-point correction 0.126894 Eh
Thermal correction to Energy 0.142532 Eh
Thermal correction to Enthalpy 0.143476 Eh
Thermal correction to Gibbs Free Energy 0.082636 Eh
Sum of electronic and zero-point Energies -1557.950892 Eh
Sum of electronic and thermal Energies -1557.935254 Eh
Sum of electronic and thermal Enthalpies -1557.934310 Eh
Sum of electronic and thermal Free Energies -1557.995150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1879 4.6690 1.3647 4.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9299 -103.4141 -103.1282 10.7749 -11.8481 -2.4393

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