GENERAL INFO

Title: 000237757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14ClNO2S
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: -1451.69215452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5313 3.2752 -2.4665 4.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5273 -107.7785 -102.8403 -10.6058 -3.4403 6.2003

JOB |

Energies

Energy Value Units
SCF Done: -1451.69213155 Eh
Zero-point correction 0.222346 Eh
Thermal correction to Energy 0.239713 Eh
Thermal correction to Enthalpy 0.240657 Eh
Thermal correction to Gibbs Free Energy 0.172880 Eh
Sum of electronic and zero-point Energies -1451.469786 Eh
Sum of electronic and thermal Energies -1451.452418 Eh
Sum of electronic and thermal Enthalpies -1451.451474 Eh
Sum of electronic and thermal Free Energies -1451.519252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7597 -0.3613 -3.9337 4.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7529 -100.6065 -112.5299 -9.7122 -5.3512 -3.4201

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