GENERAL INFO

Title: 000256619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClNO2S
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: -1333.93069235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9762 -3.1977 -3.3363 4.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1990 -85.3883 -87.1385 2.9874 -10.6170 -3.9276

JOB |

Energies

Energy Value Units
SCF Done: -1333.93072783 Eh
Zero-point correction 0.138849 Eh
Thermal correction to Energy 0.151792 Eh
Thermal correction to Enthalpy 0.152737 Eh
Thermal correction to Gibbs Free Energy 0.099471 Eh
Sum of electronic and zero-point Energies -1333.791879 Eh
Sum of electronic and thermal Energies -1333.778935 Eh
Sum of electronic and thermal Enthalpies -1333.777991 Eh
Sum of electronic and thermal Free Energies -1333.831257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4340 3.5017 3.1399 4.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9466 -83.7317 -87.4602 -2.2623 10.4937 -4.3874

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