GENERAL INFO

Title: 000180475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1450.33161936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7954 -0.6329 -0.6496 2.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4019 -102.2221 -106.4037 15.3171 1.5052 0.1470

JOB |

Energies

Energy Value Units
SCF Done: -1450.33161314 Eh
Zero-point correction 0.185706 Eh
Thermal correction to Energy 0.201533 Eh
Thermal correction to Enthalpy 0.202478 Eh
Thermal correction to Gibbs Free Energy 0.139702 Eh
Sum of electronic and zero-point Energies -1450.145908 Eh
Sum of electronic and thermal Energies -1450.130080 Eh
Sum of electronic and thermal Enthalpies -1450.129136 Eh
Sum of electronic and thermal Free Energies -1450.191911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9313 0.1140 0.5486 2.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8434 -96.0495 -106.2873 -3.0973 0.5159 -0.8220

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