GENERAL INFO

Title: 000095811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -880.466187866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7598 -1.0478 1.2747 3.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3402 -75.2903 -84.9844 -1.0519 -8.3349 -4.4302

JOB |

Energies

Energy Value Units
SCF Done: -880.466173500 Eh
Zero-point correction 0.244397 Eh
Thermal correction to Energy 0.260372 Eh
Thermal correction to Enthalpy 0.261316 Eh
Thermal correction to Gibbs Free Energy 0.200281 Eh
Sum of electronic and zero-point Energies -880.221776 Eh
Sum of electronic and thermal Energies -880.205802 Eh
Sum of electronic and thermal Enthalpies -880.204858 Eh
Sum of electronic and thermal Free Energies -880.265893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8633 0.8872 -1.1630 3.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3316 -74.9243 -85.1772 1.7729 8.3266 -4.6381

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