GENERAL INFO

Title: 000185113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1299.14214885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2192 -1.9284 1.2927 3.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3816 -88.3146 -99.3123 -0.4789 9.9365 1.7678

JOB |

Energies

Energy Value Units
SCF Done: -1299.14210950 Eh
Zero-point correction 0.171153 Eh
Thermal correction to Energy 0.185045 Eh
Thermal correction to Enthalpy 0.185989 Eh
Thermal correction to Gibbs Free Energy 0.127257 Eh
Sum of electronic and zero-point Energies -1298.970957 Eh
Sum of electronic and thermal Energies -1298.957065 Eh
Sum of electronic and thermal Enthalpies -1298.956121 Eh
Sum of electronic and thermal Free Energies -1299.014853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2123 -2.2848 0.4442 3.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6864 -91.1192 -94.9181 -3.2967 10.6244 4.2652

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