GENERAL INFO

Title: 000222916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13NOS
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: -725.834506762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2185 -4.1820 1.7399 4.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0069 -60.2152 -53.9992 -0.9859 -1.6646 2.4670

JOB |

Energies

Energy Value Units
SCF Done: -725.834497848 Eh
Zero-point correction 0.178997 Eh
Thermal correction to Energy 0.190665 Eh
Thermal correction to Enthalpy 0.191609 Eh
Thermal correction to Gibbs Free Energy 0.140052 Eh
Sum of electronic and zero-point Energies -725.655501 Eh
Sum of electronic and thermal Energies -725.643833 Eh
Sum of electronic and thermal Enthalpies -725.642889 Eh
Sum of electronic and thermal Free Energies -725.694446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1746 4.2629 1.5364 4.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0180 -60.0761 -53.8245 -0.8092 1.6756 -2.1934

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