GENERAL INFO

Title: 000208189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -1184.98809574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7213 -0.3980 0.4064 3.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0030 -72.4143 -75.1734 1.6877 0.1785 -0.4819

JOB |

Energies

Energy Value Units
SCF Done: -1184.98809622 Eh
Zero-point correction 0.154716 Eh
Thermal correction to Energy 0.166301 Eh
Thermal correction to Enthalpy 0.167245 Eh
Thermal correction to Gibbs Free Energy 0.115539 Eh
Sum of electronic and zero-point Energies -1184.833380 Eh
Sum of electronic and thermal Energies -1184.821795 Eh
Sum of electronic and thermal Enthalpies -1184.820851 Eh
Sum of electronic and thermal Free Energies -1184.872558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7458 0.1814 -0.3252 3.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4531 -72.5197 -75.2318 -2.9196 -0.1923 -0.1909

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