GENERAL INFO

Title: 000186082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -956.803786280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6114 -1.1469 -0.0137 2.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4053 -90.1877 -84.3165 -0.4214 3.2024 -3.9593

JOB |

Energies

Energy Value Units
SCF Done: -956.803828939 Eh
Zero-point correction 0.269599 Eh
Thermal correction to Energy 0.286938 Eh
Thermal correction to Enthalpy 0.287882 Eh
Thermal correction to Gibbs Free Energy 0.221696 Eh
Sum of electronic and zero-point Energies -956.534230 Eh
Sum of electronic and thermal Energies -956.516891 Eh
Sum of electronic and thermal Enthalpies -956.515947 Eh
Sum of electronic and thermal Free Energies -956.582133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6588 1.0071 0.2277 2.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1631 -85.3584 -88.4996 1.6983 -0.3572 -4.6057

Report data Creative Commons License
This HTML file Creative Commons License