GENERAL INFO

Title: 000011032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 4 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: -1337.66325096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7083 -0.8033 5.4817 5.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8147 -133.5206 -150.1047 -11.6132 -3.7926 -5.1642

JOB |

Energies

Energy Value Units
SCF Done: -1337.66324555 Eh
Zero-point correction 0.357183 Eh
Thermal correction to Energy 0.381581 Eh
Thermal correction to Enthalpy 0.382525 Eh
Thermal correction to Gibbs Free Energy 0.297644 Eh
Sum of electronic and zero-point Energies -1337.306063 Eh
Sum of electronic and thermal Energies -1337.281664 Eh
Sum of electronic and thermal Enthalpies -1337.280720 Eh
Sum of electronic and thermal Free Energies -1337.365601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7260 -0.3640 -5.5261 5.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7028 -134.3929 -148.5357 11.9640 -2.0928 6.1994

Report data Creative Commons License
This HTML file Creative Commons License