GENERAL INFO

Title: 000052323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 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: -1339.59421492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0116 -1.4268 -0.0979 3.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1809 -95.9103 -93.6195 -2.7261 5.9061 -2.8136

JOB |

Energies

Energy Value Units
SCF Done: -1339.59413729 Eh
Zero-point correction 0.222101 Eh
Thermal correction to Energy 0.236618 Eh
Thermal correction to Enthalpy 0.237562 Eh
Thermal correction to Gibbs Free Energy 0.177312 Eh
Sum of electronic and zero-point Energies -1339.372036 Eh
Sum of electronic and thermal Energies -1339.357519 Eh
Sum of electronic and thermal Enthalpies -1339.356575 Eh
Sum of electronic and thermal Free Energies -1339.416825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1097 -1.1352 0.3945 3.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9456 -97.3895 -91.3908 0.0821 6.2079 -1.4946

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