GENERAL INFO

Title: 000026931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1585.37672433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1411 -2.1026 -0.4658 5.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3365 -127.2079 -128.2529 -6.0909 -2.5385 -0.6132

JOB |

Energies

Energy Value Units
SCF Done: -1585.37646094 Eh
Zero-point correction 0.285375 Eh
Thermal correction to Energy 0.302603 Eh
Thermal correction to Enthalpy 0.303547 Eh
Thermal correction to Gibbs Free Energy 0.236846 Eh
Sum of electronic and zero-point Energies -1585.091086 Eh
Sum of electronic and thermal Energies -1585.073858 Eh
Sum of electronic and thermal Enthalpies -1585.072914 Eh
Sum of electronic and thermal Free Energies -1585.139615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1100 -2.2229 0.1337 5.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0936 -127.4436 -127.9869 5.7590 -0.9193 0.9305

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