GENERAL INFO

Title: 000291534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClNO3S
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: -1600.53802845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0245 8.1247 -4.6396 9.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4200 -122.1500 -113.6071 -7.5246 -5.6305 -0.3823

JOB |

Energies

Energy Value Units
SCF Done: -1600.53802746 Eh
Zero-point correction 0.193936 Eh
Thermal correction to Energy 0.211258 Eh
Thermal correction to Enthalpy 0.212202 Eh
Thermal correction to Gibbs Free Energy 0.146109 Eh
Sum of electronic and zero-point Energies -1600.344091 Eh
Sum of electronic and thermal Energies -1600.326770 Eh
Sum of electronic and thermal Enthalpies -1600.325825 Eh
Sum of electronic and thermal Free Energies -1600.391918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4267 8.3465 4.2061 9.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8220 -119.4339 -112.0078 8.9809 -4.5126 1.9530

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