GENERAL INFO

Title: 000286220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO3S
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: -1638.61422827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7389 3.9535 -1.6327 5.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3494 -142.5162 -117.6864 -0.5017 2.5651 -2.5444

JOB |

Energies

Energy Value Units
SCF Done: -1638.61420794 Eh
Zero-point correction 0.200683 Eh
Thermal correction to Energy 0.218378 Eh
Thermal correction to Enthalpy 0.219322 Eh
Thermal correction to Gibbs Free Energy 0.152357 Eh
Sum of electronic and zero-point Energies -1638.413525 Eh
Sum of electronic and thermal Energies -1638.395830 Eh
Sum of electronic and thermal Enthalpies -1638.394886 Eh
Sum of electronic and thermal Free Energies -1638.461851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4983 -3.3599 -2.8758 5.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3934 -140.6184 -119.7010 -4.5123 -3.8192 -6.4443

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