GENERAL INFO

Title: 000124575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1448.32666575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9373 1.6804 1.0432 2.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1352 -94.8587 -103.4784 8.8584 11.1398 7.4322

JOB |

Energies

Energy Value Units
SCF Done: -1448.32660094 Eh
Zero-point correction 0.170822 Eh
Thermal correction to Energy 0.185456 Eh
Thermal correction to Enthalpy 0.186400 Eh
Thermal correction to Gibbs Free Energy 0.127322 Eh
Sum of electronic and zero-point Energies -1448.155779 Eh
Sum of electronic and thermal Energies -1448.141145 Eh
Sum of electronic and thermal Enthalpies -1448.140201 Eh
Sum of electronic and thermal Free Energies -1448.199279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0317 1.8996 -0.3414 2.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8831 -89.3939 -107.0630 12.7597 2.4439 -2.1166

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