GENERAL INFO

Title: 000001960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 2 O 2 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: -1581.87520603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6629 3.1700 4.1057 5.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1840 -111.4663 -129.9820 7.9994 16.0665 -11.1469

JOB |

Energies

Energy Value Units
SCF Done: -1581.87521855 Eh
Zero-point correction 0.229958 Eh
Thermal correction to Energy 0.248460 Eh
Thermal correction to Enthalpy 0.249404 Eh
Thermal correction to Gibbs Free Energy 0.181357 Eh
Sum of electronic and zero-point Energies -1581.645261 Eh
Sum of electronic and thermal Energies -1581.626758 Eh
Sum of electronic and thermal Enthalpies -1581.625814 Eh
Sum of electronic and thermal Free Energies -1581.693861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8172 -3.4953 -3.8031 5.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4728 -124.8912 -115.6782 15.1699 11.2383 -13.2276

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