GENERAL INFO

Title: 000002726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1 N 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: -1625.59915165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6112 -1.0395 -0.1243 2.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5831 -131.5568 -136.7849 -3.0873 -7.3293 3.2077

JOB |

Energies

Energy Value Units
SCF Done: -1625.59907309 Eh
Zero-point correction 0.320049 Eh
Thermal correction to Energy 0.340074 Eh
Thermal correction to Enthalpy 0.341018 Eh
Thermal correction to Gibbs Free Energy 0.269944 Eh
Sum of electronic and zero-point Energies -1625.279024 Eh
Sum of electronic and thermal Energies -1625.258999 Eh
Sum of electronic and thermal Enthalpies -1625.258055 Eh
Sum of electronic and thermal Free Energies -1625.329129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6198 0.9782 0.3153 2.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7340 -131.6374 -135.7557 3.3171 7.0345 3.1112

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