GENERAL INFO

Title: 000210337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 N 1 O 5 S 2
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: -1738.23378135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8506 -1.2918 1.4770 5.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2004 -157.0811 -148.3632 -14.7670 11.4348 6.7310

JOB |

Energies

Energy Value Units
SCF Done: -1738.23371011 Eh
Zero-point correction 0.417504 Eh
Thermal correction to Energy 0.445678 Eh
Thermal correction to Enthalpy 0.446622 Eh
Thermal correction to Gibbs Free Energy 0.355471 Eh
Sum of electronic and zero-point Energies -1737.816206 Eh
Sum of electronic and thermal Energies -1737.788032 Eh
Sum of electronic and thermal Enthalpies -1737.787088 Eh
Sum of electronic and thermal Free Energies -1737.878239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1368 0.0625 0.9975 5.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9330 -148.7678 -148.3500 -9.1504 12.5118 4.3809

Report data Creative Commons License
This HTML file Creative Commons License