GENERAL INFO

Title: 000073241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1314.01101349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5424 -0.3535 -0.0191 4.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2958 -77.0399 -95.4735 10.2629 -0.2898 -0.6259

JOB |

Energies

Energy Value Units
SCF Done: -1314.01102058 Eh
Zero-point correction 0.139968 Eh
Thermal correction to Energy 0.151698 Eh
Thermal correction to Enthalpy 0.152642 Eh
Thermal correction to Gibbs Free Energy 0.100779 Eh
Sum of electronic and zero-point Energies -1313.871053 Eh
Sum of electronic and thermal Energies -1313.859323 Eh
Sum of electronic and thermal Enthalpies -1313.858379 Eh
Sum of electronic and thermal Free Energies -1313.910241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5134 0.6199 0.0151 4.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7824 -75.7422 -95.4941 10.3893 0.1010 0.0046

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