GENERAL INFO

Title: 000038340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1621.07909896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0350 6.5334 -0.0582 9.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5943 -123.3889 -134.3739 19.2914 -3.3646 -2.4624

JOB |

Energies

Energy Value Units
SCF Done: -1621.07916921 Eh
Zero-point correction 0.259746 Eh
Thermal correction to Energy 0.277917 Eh
Thermal correction to Enthalpy 0.278861 Eh
Thermal correction to Gibbs Free Energy 0.213406 Eh
Sum of electronic and zero-point Energies -1620.819423 Eh
Sum of electronic and thermal Energies -1620.801252 Eh
Sum of electronic and thermal Enthalpies -1620.800308 Eh
Sum of electronic and thermal Free Energies -1620.865763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5474 5.9309 -0.1713 9.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1660 -116.6788 -134.6120 -15.8220 -2.2312 2.0631

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