GENERAL INFO

Title: 000088549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 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: -1263.94511319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2938 -0.0777 -0.8561 0.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9924 -139.3763 -126.6382 8.5339 -7.7871 10.3695

JOB |

Energies

Energy Value Units
SCF Done: -1263.94506863 Eh
Zero-point correction 0.388973 Eh
Thermal correction to Energy 0.414560 Eh
Thermal correction to Enthalpy 0.415504 Eh
Thermal correction to Gibbs Free Energy 0.327916 Eh
Sum of electronic and zero-point Energies -1263.556096 Eh
Sum of electronic and thermal Energies -1263.530509 Eh
Sum of electronic and thermal Enthalpies -1263.529564 Eh
Sum of electronic and thermal Free Energies -1263.617152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3031 -0.1168 0.8485 0.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3845 -137.8749 -127.9600 -8.2946 -8.3016 -10.7434

Report data Creative Commons License
This HTML file Creative Commons License