GENERAL INFO

Title: 000134183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1301.54054731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2359 -1.3440 -0.2527 1.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5101 -97.6070 -84.8751 4.4394 0.1518 0.1949

JOB |

Energies

Energy Value Units
SCF Done: -1301.54057702 Eh
Zero-point correction 0.217060 Eh
Thermal correction to Energy 0.231616 Eh
Thermal correction to Enthalpy 0.232560 Eh
Thermal correction to Gibbs Free Energy 0.172916 Eh
Sum of electronic and zero-point Energies -1301.323517 Eh
Sum of electronic and thermal Energies -1301.308961 Eh
Sum of electronic and thermal Enthalpies -1301.308017 Eh
Sum of electronic and thermal Free Energies -1301.367661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1298 1.4427 -0.1971 1.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4821 -96.8928 -85.1025 4.2988 1.2899 -1.5057

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