GENERAL INFO

Title: 000258543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NS
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: -767.252813073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3848 -1.1471 1.0683 2.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9874 -68.8388 -71.9403 2.9481 -5.1271 -1.3914

JOB |

Energies

Energy Value Units
SCF Done: -767.252884047 Eh
Zero-point correction 0.238280 Eh
Thermal correction to Energy 0.249911 Eh
Thermal correction to Enthalpy 0.250855 Eh
Thermal correction to Gibbs Free Energy 0.199977 Eh
Sum of electronic and zero-point Energies -767.014604 Eh
Sum of electronic and thermal Energies -767.002973 Eh
Sum of electronic and thermal Enthalpies -767.002029 Eh
Sum of electronic and thermal Free Energies -767.052907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3178 0.6940 1.5136 2.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5629 -71.7435 -68.7695 1.6416 4.7363 0.5460

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