GENERAL INFO

Title: 000084364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 N 1 O 3 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: -1484.11045255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7880 -1.0482 0.1422 1.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7326 -100.8775 -98.4818 -0.1173 2.7902 2.1121

JOB |

Energies

Energy Value Units
SCF Done: -1484.11045418 Eh
Zero-point correction 0.133283 Eh
Thermal correction to Energy 0.147486 Eh
Thermal correction to Enthalpy 0.148430 Eh
Thermal correction to Gibbs Free Energy 0.089764 Eh
Sum of electronic and zero-point Energies -1483.977171 Eh
Sum of electronic and thermal Energies -1483.962968 Eh
Sum of electronic and thermal Enthalpies -1483.962024 Eh
Sum of electronic and thermal Free Energies -1484.020690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7204 0.9549 0.5553 1.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9574 -99.4991 -100.6351 1.4910 -2.1145 -2.7050

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