GENERAL INFO

Title: 000091761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 Cl 1 N 1 O 3 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: -1800.49528497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2101 -3.0160 -2.0185 3.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1138 -155.5174 -155.5431 0.2152 -9.7340 -8.0372

JOB |

Energies

Energy Value Units
SCF Done: -1800.49528196 Eh
Zero-point correction 0.398401 Eh
Thermal correction to Energy 0.425620 Eh
Thermal correction to Enthalpy 0.426564 Eh
Thermal correction to Gibbs Free Energy 0.335103 Eh
Sum of electronic and zero-point Energies -1800.096881 Eh
Sum of electronic and thermal Energies -1800.069662 Eh
Sum of electronic and thermal Enthalpies -1800.068718 Eh
Sum of electronic and thermal Free Energies -1800.160179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1752 -3.0446 1.9964 3.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6112 -156.8080 -155.3994 -0.0246 -10.1399 8.0215

Report data Creative Commons License
This HTML file Creative Commons License