GENERAL INFO

Title: 000201155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1715.83168830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0517 1.6303 -2.2991 3.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5901 -147.1344 -134.4328 -2.5011 -4.6284 16.6902

JOB |

Energies

Energy Value Units
SCF Done: -1715.83176399 Eh
Zero-point correction 0.234544 Eh
Thermal correction to Energy 0.253019 Eh
Thermal correction to Enthalpy 0.253963 Eh
Thermal correction to Gibbs Free Energy 0.187108 Eh
Sum of electronic and zero-point Energies -1715.597220 Eh
Sum of electronic and thermal Energies -1715.578745 Eh
Sum of electronic and thermal Enthalpies -1715.577801 Eh
Sum of electronic and thermal Free Energies -1715.644656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0258 -1.1630 2.5777 3.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1962 -141.8097 -137.4097 4.4149 1.4114 18.5760

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