GENERAL INFO

Title: 000120832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Cl 1 N 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: -1650.00719317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7252 0.0429 -0.8963 1.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5299 -138.3808 -150.0373 -0.2926 -10.3174 -11.6851

JOB |

Energies

Energy Value Units
SCF Done: -1650.00721872 Eh
Zero-point correction 0.379121 Eh
Thermal correction to Energy 0.402037 Eh
Thermal correction to Enthalpy 0.402981 Eh
Thermal correction to Gibbs Free Energy 0.324201 Eh
Sum of electronic and zero-point Energies -1649.628097 Eh
Sum of electronic and thermal Energies -1649.605182 Eh
Sum of electronic and thermal Enthalpies -1649.604237 Eh
Sum of electronic and thermal Free Energies -1649.683018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6165 -0.1821 0.9583 1.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2956 -141.2276 -144.2098 2.9230 -12.1552 10.8461

Report data Creative Commons License
This HTML file Creative Commons License