GENERAL INFO

Title: 000121458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92481
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: -1410.01522651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0752 3.6242 3.3549 8.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2022 -101.6225 -99.8517 -4.6503 1.8559 -6.6928

JOB |

Energies

Energy Value Units
SCF Done: -1410.01519486 Eh
Zero-point correction 0.149802 Eh
Thermal correction to Energy 0.164226 Eh
Thermal correction to Enthalpy 0.165170 Eh
Thermal correction to Gibbs Free Energy 0.105357 Eh
Sum of electronic and zero-point Energies -1409.865393 Eh
Sum of electronic and thermal Energies -1409.850969 Eh
Sum of electronic and thermal Enthalpies -1409.850025 Eh
Sum of electronic and thermal Free Energies -1409.909838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4745 5.2315 -2.2716 8.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3420 -107.0209 -97.1616 2.5520 4.6859 5.2496

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