GENERAL INFO

Title: 000208315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1564.87950270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3448 4.4325 -0.3180 4.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0443 -116.4957 -131.9057 -9.7878 -9.4370 3.2778

JOB |

Energies

Energy Value Units
SCF Done: -1564.87945917 Eh
Zero-point correction 0.231830 Eh
Thermal correction to Energy 0.250650 Eh
Thermal correction to Enthalpy 0.251595 Eh
Thermal correction to Gibbs Free Energy 0.181776 Eh
Sum of electronic and zero-point Energies -1564.647629 Eh
Sum of electronic and thermal Energies -1564.628809 Eh
Sum of electronic and thermal Enthalpies -1564.627865 Eh
Sum of electronic and thermal Free Energies -1564.697683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9467 -0.9343 4.1100 4.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1101 -118.1366 -120.6849 21.5445 -4.6858 -9.3148

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