GENERAL INFO

Title: 000224697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130758
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: -1451.68146247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1107 1.8327 3.8828 7.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7534 -106.8462 -104.5764 0.9384 -7.5020 -3.1488

JOB |

Energies

Energy Value Units
SCF Done: -1451.68143836 Eh
Zero-point correction 0.222426 Eh
Thermal correction to Energy 0.238899 Eh
Thermal correction to Enthalpy 0.239843 Eh
Thermal correction to Gibbs Free Energy 0.176291 Eh
Sum of electronic and zero-point Energies -1451.459012 Eh
Sum of electronic and thermal Energies -1451.442539 Eh
Sum of electronic and thermal Enthalpies -1451.441595 Eh
Sum of electronic and thermal Free Energies -1451.505147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8751 0.7551 4.5474 7.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2497 -102.2504 -110.7170 4.7550 3.2708 1.8158

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