GENERAL INFO

Title: 000180068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 1 S 2
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: -1239.17535261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1875 0.3972 -0.0407 3.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2783 -94.6241 -86.7513 -0.5685 -2.2807 -0.9698

JOB |

Energies

Energy Value Units
SCF Done: -1239.17521602 Eh
Zero-point correction 0.224348 Eh
Thermal correction to Energy 0.237261 Eh
Thermal correction to Enthalpy 0.238205 Eh
Thermal correction to Gibbs Free Energy 0.184701 Eh
Sum of electronic and zero-point Energies -1238.950868 Eh
Sum of electronic and thermal Energies -1238.937955 Eh
Sum of electronic and thermal Enthalpies -1238.937011 Eh
Sum of electronic and thermal Free Energies -1238.990515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2110 0.0069 0.1286 3.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9324 -94.7875 -86.7750 0.6507 -2.1495 0.9094

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