GENERAL INFO

Title: 000235959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NOS
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: -841.218798233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2198 0.8824 2.0146 2.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3340 -77.7312 -72.3695 -1.9006 -8.0584 -8.1322

JOB |

Energies

Energy Value Units
SCF Done: -841.218783887 Eh
Zero-point correction 0.217018 Eh
Thermal correction to Energy 0.231320 Eh
Thermal correction to Enthalpy 0.232264 Eh
Thermal correction to Gibbs Free Energy 0.175375 Eh
Sum of electronic and zero-point Energies -841.001766 Eh
Sum of electronic and thermal Energies -840.987464 Eh
Sum of electronic and thermal Enthalpies -840.986520 Eh
Sum of electronic and thermal Free Energies -841.043409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3140 -0.5533 -2.0716 2.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5208 -75.4450 -75.7173 -0.0292 7.5826 -9.0262

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