GENERAL INFO

Title: 000208191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1297.95315661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0646 3.0982 0.0026 3.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8546 -91.1736 -84.5389 4.4096 0.0029 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1297.95316655 Eh
Zero-point correction 0.150247 Eh
Thermal correction to Energy 0.160659 Eh
Thermal correction to Enthalpy 0.161603 Eh
Thermal correction to Gibbs Free Energy 0.113015 Eh
Sum of electronic and zero-point Energies -1297.802920 Eh
Sum of electronic and thermal Energies -1297.792507 Eh
Sum of electronic and thermal Enthalpies -1297.791563 Eh
Sum of electronic and thermal Free Energies -1297.840151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2876 2.9374 0.0007 3.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7347 -90.5434 -84.5393 2.9731 -0.0002 -0.0011

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