GENERAL INFO

Title: 000028858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1486.33148800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2269 -1.0963 1.2276 2.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7902 -95.1594 -113.1901 -3.9656 -3.2291 -0.0341

JOB |

Energies

Energy Value Units
SCF Done: -1486.33152334 Eh
Zero-point correction 0.164672 Eh
Thermal correction to Energy 0.179249 Eh
Thermal correction to Enthalpy 0.180193 Eh
Thermal correction to Gibbs Free Energy 0.119372 Eh
Sum of electronic and zero-point Energies -1486.166851 Eh
Sum of electronic and thermal Energies -1486.152275 Eh
Sum of electronic and thermal Enthalpies -1486.151330 Eh
Sum of electronic and thermal Free Energies -1486.212152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2968 0.9896 -1.1886 2.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9747 -94.8637 -113.1406 3.4761 3.6316 0.6965

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