GENERAL INFO

Title: 000109845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 1 O 3 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: -1600.56493338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6257 -0.3454 2.4196 2.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8442 -108.8287 -130.0123 3.5074 -7.3758 -6.3814

JOB |

Energies

Energy Value Units
SCF Done: -1600.56493033 Eh
Zero-point correction 0.194749 Eh
Thermal correction to Energy 0.211988 Eh
Thermal correction to Enthalpy 0.212932 Eh
Thermal correction to Gibbs Free Energy 0.147217 Eh
Sum of electronic and zero-point Energies -1600.370181 Eh
Sum of electronic and thermal Energies -1600.352942 Eh
Sum of electronic and thermal Enthalpies -1600.351998 Eh
Sum of electronic and thermal Free Energies -1600.417714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7141 0.1180 -2.3803 2.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9885 -110.9533 -128.5947 0.2817 -6.7340 7.9690

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