GENERAL INFO

Title: 000081042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 Cl 1 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: -1592.68545755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4190 -1.7770 -0.2660 7.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1333 -122.4525 -137.6786 -4.1165 0.1272 1.1515

JOB |

Energies

Energy Value Units
SCF Done: -1592.68549087 Eh
Zero-point correction 0.345171 Eh
Thermal correction to Energy 0.368490 Eh
Thermal correction to Enthalpy 0.369434 Eh
Thermal correction to Gibbs Free Energy 0.291938 Eh
Sum of electronic and zero-point Energies -1592.340320 Eh
Sum of electronic and thermal Energies -1592.317001 Eh
Sum of electronic and thermal Enthalpies -1592.316057 Eh
Sum of electronic and thermal Free Energies -1592.393553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5333 1.1688 0.3887 7.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5245 -121.7221 -137.8610 -1.3259 -0.8742 -0.4934

Report data Creative Commons License
This HTML file Creative Commons License