GENERAL INFO

Title: 000021359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 2 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: -916.347063039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4235 -1.0291 0.1357 1.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5173 -73.0220 -86.2869 2.2110 3.2845 1.7815

JOB |

Energies

Energy Value Units
SCF Done: -916.346953758 Eh
Zero-point correction 0.221020 Eh
Thermal correction to Energy 0.236631 Eh
Thermal correction to Enthalpy 0.237575 Eh
Thermal correction to Gibbs Free Energy 0.175638 Eh
Sum of electronic and zero-point Energies -916.125934 Eh
Sum of electronic and thermal Energies -916.110323 Eh
Sum of electronic and thermal Enthalpies -916.109379 Eh
Sum of electronic and thermal Free Energies -916.171316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3419 1.0042 -0.5424 1.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1173 -73.2420 -85.5607 -2.5390 -3.3817 -2.9440

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