GENERAL INFO

Title: 000229597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19NO2S
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: -918.590632610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7431 3.5655 -0.1055 3.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9706 -89.1935 -88.4179 14.7185 -0.4330 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -918.590633767 Eh
Zero-point correction 0.264909 Eh
Thermal correction to Energy 0.281727 Eh
Thermal correction to Enthalpy 0.282671 Eh
Thermal correction to Gibbs Free Energy 0.218486 Eh
Sum of electronic and zero-point Energies -918.325725 Eh
Sum of electronic and thermal Energies -918.308907 Eh
Sum of electronic and thermal Enthalpies -918.307963 Eh
Sum of electronic and thermal Free Energies -918.372147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6759 3.5987 -0.0597 3.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4992 -90.0268 -88.4191 13.6349 -0.2170 0.0084

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