GENERAL INFO

Title: 000054343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 1 O 4 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: -1831.51382857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8297 -1.9768 0.3352 3.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5773 -138.6213 -146.9102 -5.9534 -13.5432 0.0641

JOB |

Energies

Energy Value Units
SCF Done: -1831.51389806 Eh
Zero-point correction 0.288651 Eh
Thermal correction to Energy 0.311524 Eh
Thermal correction to Enthalpy 0.312468 Eh
Thermal correction to Gibbs Free Energy 0.232081 Eh
Sum of electronic and zero-point Energies -1831.225247 Eh
Sum of electronic and thermal Energies -1831.202374 Eh
Sum of electronic and thermal Enthalpies -1831.201430 Eh
Sum of electronic and thermal Free Energies -1831.281817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3677 -2.5275 -0.1801 3.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1133 -140.2377 -147.3308 -8.0295 -15.2043 -1.3121

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