GENERAL INFO

Title: 000159177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1221.01981952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5598 -1.3656 0.0005 3.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5095 -59.4932 -78.3610 3.0559 0.0016 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1221.01982475 Eh
Zero-point correction 0.131423 Eh
Thermal correction to Energy 0.140898 Eh
Thermal correction to Enthalpy 0.141842 Eh
Thermal correction to Gibbs Free Energy 0.096234 Eh
Sum of electronic and zero-point Energies -1220.888402 Eh
Sum of electronic and thermal Energies -1220.878927 Eh
Sum of electronic and thermal Enthalpies -1220.877983 Eh
Sum of electronic and thermal Free Energies -1220.923590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0444 -1.9464 0.0001 3.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1590 -42.1509 -78.3606 4.8383 0.0004 -0.0017

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