GENERAL INFO

Title: 000068343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 2 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: -1277.14434430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4807 -0.2921 -0.8029 4.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1968 -76.8120 -86.3654 12.1880 9.0419 1.4703

JOB |

Energies

Energy Value Units
SCF Done: -1277.14434847 Eh
Zero-point correction 0.155338 Eh
Thermal correction to Energy 0.167748 Eh
Thermal correction to Enthalpy 0.168693 Eh
Thermal correction to Gibbs Free Energy 0.114309 Eh
Sum of electronic and zero-point Energies -1276.989010 Eh
Sum of electronic and thermal Energies -1276.976600 Eh
Sum of electronic and thermal Enthalpies -1276.975656 Eh
Sum of electronic and thermal Free Energies -1277.030040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4232 -0.8279 -0.7446 4.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5234 -74.0425 -86.7829 13.3011 6.7915 0.7117

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