GENERAL INFO

Title: 000206256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O2S
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: -1162.92811029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3161 -4.1254 -1.7167 4.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7169 -121.0326 -118.0404 -17.9828 -0.7013 -1.8721

JOB |

Energies

Energy Value Units
SCF Done: -1162.92812606 Eh
Zero-point correction 0.289249 Eh
Thermal correction to Energy 0.307846 Eh
Thermal correction to Enthalpy 0.308790 Eh
Thermal correction to Gibbs Free Energy 0.242244 Eh
Sum of electronic and zero-point Energies -1162.638878 Eh
Sum of electronic and thermal Energies -1162.620280 Eh
Sum of electronic and thermal Enthalpies -1162.619336 Eh
Sum of electronic and thermal Free Energies -1162.685882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7331 3.9122 -1.8402 4.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3222 -116.0654 -118.0063 -18.8688 1.8695 0.9025

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