GENERAL INFO

Title: 000208240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122200
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: -1185.00624094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9119 -0.0682 0.1279 1.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6943 -72.2295 -74.2975 7.2708 -1.4521 -0.7808

JOB |

Energies

Energy Value Units
SCF Done: -1185.00624220 Eh
Zero-point correction 0.155054 Eh
Thermal correction to Energy 0.166802 Eh
Thermal correction to Enthalpy 0.167746 Eh
Thermal correction to Gibbs Free Energy 0.115286 Eh
Sum of electronic and zero-point Energies -1184.851188 Eh
Sum of electronic and thermal Energies -1184.839440 Eh
Sum of electronic and thermal Enthalpies -1184.838496 Eh
Sum of electronic and thermal Free Energies -1184.890956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9034 -0.0888 0.2125 1.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3121 -72.0870 -74.2839 6.8435 -0.7541 -0.9809

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