GENERAL INFO

Title: 000057949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 2 O 1 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: -1548.54470589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9480 1.1757 -3.0826 3.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4536 -129.7106 -120.6831 2.8921 -5.2688 1.6737

JOB |

Energies

Energy Value Units
SCF Done: -1548.54472151 Eh
Zero-point correction 0.298256 Eh
Thermal correction to Energy 0.318731 Eh
Thermal correction to Enthalpy 0.319675 Eh
Thermal correction to Gibbs Free Energy 0.245549 Eh
Sum of electronic and zero-point Energies -1548.246466 Eh
Sum of electronic and thermal Energies -1548.225990 Eh
Sum of electronic and thermal Enthalpies -1548.225046 Eh
Sum of electronic and thermal Free Energies -1548.299173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8575 2.8608 -1.7442 3.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2886 -118.3710 -130.7124 -5.2800 2.3475 0.5519

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