GENERAL INFO

Title: 000031382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 1 O 2 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: -1294.63748871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0848 -0.7429 1.8615 4.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4056 -77.6125 -87.1950 0.9182 3.6260 3.2594

JOB |

Energies

Energy Value Units
SCF Done: -1294.63750098 Eh
Zero-point correction 0.110937 Eh
Thermal correction to Energy 0.122300 Eh
Thermal correction to Enthalpy 0.123245 Eh
Thermal correction to Gibbs Free Energy 0.071550 Eh
Sum of electronic and zero-point Energies -1294.526564 Eh
Sum of electronic and thermal Energies -1294.515201 Eh
Sum of electronic and thermal Enthalpies -1294.514256 Eh
Sum of electronic and thermal Free Energies -1294.565951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7986 -2.1238 -1.3263 4.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2280 -83.9004 -81.8613 -1.4485 2.0052 -6.3912

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