GENERAL INFO

Title: 000142404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1410.17583168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4533 -5.4240 0.4561 7.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0246 -82.5961 -96.9974 9.3882 0.0573 -1.2107

JOB |

Energies

Energy Value Units
SCF Done: -1410.17581461 Eh
Zero-point correction 0.152764 Eh
Thermal correction to Energy 0.167185 Eh
Thermal correction to Enthalpy 0.168129 Eh
Thermal correction to Gibbs Free Energy 0.109475 Eh
Sum of electronic and zero-point Energies -1410.023050 Eh
Sum of electronic and thermal Energies -1410.008630 Eh
Sum of electronic and thermal Enthalpies -1410.007686 Eh
Sum of electronic and thermal Free Energies -1410.066339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2377 5.6124 0.0040 7.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6440 -79.6944 -97.0585 9.8350 0.1085 0.0614

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