GENERAL INFO

Title: 000209845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 N 2 O 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: -1389.16610092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7781 3.0830 0.2380 3.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2468 -93.6818 -97.7015 -16.5588 -1.3130 0.1667

JOB |

Energies

Energy Value Units
SCF Done: -1389.16609156 Eh
Zero-point correction 0.144579 Eh
Thermal correction to Energy 0.156922 Eh
Thermal correction to Enthalpy 0.157866 Eh
Thermal correction to Gibbs Free Energy 0.104151 Eh
Sum of electronic and zero-point Energies -1389.021513 Eh
Sum of electronic and thermal Energies -1389.009169 Eh
Sum of electronic and thermal Enthalpies -1389.008225 Eh
Sum of electronic and thermal Free Energies -1389.061941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7987 -3.0868 0.0014 3.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6788 -95.0111 -97.7030 17.1595 -0.0276 -0.0020

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