GENERAL INFO

Title: 000185136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -881.676251850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0908 -3.6006 -0.4148 3.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3692 -88.2138 -83.7485 -4.2313 -1.2534 -0.9548

JOB |

Energies

Energy Value Units
SCF Done: -881.676256135 Eh
Zero-point correction 0.269355 Eh
Thermal correction to Energy 0.285116 Eh
Thermal correction to Enthalpy 0.286060 Eh
Thermal correction to Gibbs Free Energy 0.225774 Eh
Sum of electronic and zero-point Energies -881.406901 Eh
Sum of electronic and thermal Energies -881.391140 Eh
Sum of electronic and thermal Enthalpies -881.390196 Eh
Sum of electronic and thermal Free Energies -881.450482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2203 3.5977 0.3906 3.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0494 -87.7854 -83.7586 3.5864 0.5778 -0.7912

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