GENERAL INFO

Title: 000159871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 2 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: -1696.28125206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2815 3.7712 2.2005 6.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7100 -147.2148 -129.7674 -6.4188 4.0964 0.2348

JOB |

Energies

Energy Value Units
SCF Done: -1696.28132069 Eh
Zero-point correction 0.262290 Eh
Thermal correction to Energy 0.282379 Eh
Thermal correction to Enthalpy 0.283323 Eh
Thermal correction to Gibbs Free Energy 0.211003 Eh
Sum of electronic and zero-point Energies -1696.019031 Eh
Sum of electronic and thermal Energies -1695.998942 Eh
Sum of electronic and thermal Enthalpies -1695.997998 Eh
Sum of electronic and thermal Free Energies -1696.070318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1277 -3.4520 2.9058 6.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8894 -147.5997 -130.9636 -4.1983 -3.2224 3.6766

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