GENERAL INFO

Title: 000048221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 O 1 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: -958.959813747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7538 -1.7135 -1.6181 2.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3752 -92.1831 -97.4690 -4.0936 -3.5071 -5.7450

JOB |

Energies

Energy Value Units
SCF Done: -958.959818592 Eh
Zero-point correction 0.300801 Eh
Thermal correction to Energy 0.319327 Eh
Thermal correction to Enthalpy 0.320271 Eh
Thermal correction to Gibbs Free Energy 0.252660 Eh
Sum of electronic and zero-point Energies -958.659018 Eh
Sum of electronic and thermal Energies -958.640491 Eh
Sum of electronic and thermal Enthalpies -958.639547 Eh
Sum of electronic and thermal Free Energies -958.707159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9568 1.8013 -1.4010 2.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0809 -95.3650 -95.8916 -4.4164 2.3814 6.7278

Report data Creative Commons License
This HTML file Creative Commons License