GENERAL INFO

Title: 000284140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O2S
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: -1164.11238633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7612 5.0053 2.9042 5.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0769 -124.9488 -118.8158 10.4457 1.5249 -6.6145

JOB |

Energies

Energy Value Units
SCF Done: -1164.11238432 Eh
Zero-point correction 0.306650 Eh
Thermal correction to Energy 0.328034 Eh
Thermal correction to Enthalpy 0.328978 Eh
Thermal correction to Gibbs Free Energy 0.253018 Eh
Sum of electronic and zero-point Energies -1163.805734 Eh
Sum of electronic and thermal Energies -1163.784351 Eh
Sum of electronic and thermal Enthalpies -1163.783407 Eh
Sum of electronic and thermal Free Energies -1163.859366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5110 4.4876 3.6965 5.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5609 -123.2305 -121.5532 9.2407 1.5550 -8.0019

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