GENERAL INFO

Title: 000087826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 1 O 1 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: -1374.33222567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1817 -2.4327 -2.1543 3.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0395 -92.8447 -97.6019 7.0609 8.2225 2.5681

JOB |

Energies

Energy Value Units
SCF Done: -1374.33223731 Eh
Zero-point correction 0.179763 Eh
Thermal correction to Energy 0.192440 Eh
Thermal correction to Enthalpy 0.193384 Eh
Thermal correction to Gibbs Free Energy 0.140191 Eh
Sum of electronic and zero-point Energies -1374.152475 Eh
Sum of electronic and thermal Energies -1374.139797 Eh
Sum of electronic and thermal Enthalpies -1374.138853 Eh
Sum of electronic and thermal Free Energies -1374.192047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9906 -2.3554 2.3292 3.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4092 -95.6607 -96.0729 -8.1232 9.1812 -1.9863

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