GENERAL INFO

Title: 000218779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O5S2
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: -1942.16468434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5166 -2.1508 -1.4413 5.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9745 -159.1509 -176.3895 5.4116 -2.3014 2.2129

JOB |

Energies

Energy Value Units
SCF Done: -1942.16464801 Eh
Zero-point correction 0.390385 Eh
Thermal correction to Energy 0.420028 Eh
Thermal correction to Enthalpy 0.420972 Eh
Thermal correction to Gibbs Free Energy 0.321676 Eh
Sum of electronic and zero-point Energies -1941.774263 Eh
Sum of electronic and thermal Energies -1941.744620 Eh
Sum of electronic and thermal Enthalpies -1941.743676 Eh
Sum of electronic and thermal Free Energies -1941.842972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5457 2.4507 0.6576 5.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7603 -159.1637 -176.0375 -7.4902 2.6769 -3.0831

Report data Creative Commons License
This HTML file Creative Commons License