GENERAL INFO

Title: 000036867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1454.03129660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8380 0.9116 2.4311 2.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4167 -107.4127 -113.5908 5.0245 0.1718 -3.3480

JOB |

Energies

Energy Value Units
SCF Done: -1454.03130766 Eh
Zero-point correction 0.255265 Eh
Thermal correction to Energy 0.272994 Eh
Thermal correction to Enthalpy 0.273939 Eh
Thermal correction to Gibbs Free Energy 0.206188 Eh
Sum of electronic and zero-point Energies -1453.776042 Eh
Sum of electronic and thermal Energies -1453.758313 Eh
Sum of electronic and thermal Enthalpies -1453.757369 Eh
Sum of electronic and thermal Free Energies -1453.825120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8586 -1.3836 2.1886 2.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6843 -108.1585 -112.8796 3.2053 3.3280 3.8299

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