GENERAL INFO

Title: 000203292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 S 1
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: -974.767226181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7336 -1.8975 -0.8186 2.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3607 -88.9430 -99.2153 18.0683 5.6944 5.7164

JOB |

Energies

Energy Value Units
SCF Done: -974.767224371 Eh
Zero-point correction 0.276592 Eh
Thermal correction to Energy 0.293265 Eh
Thermal correction to Enthalpy 0.294209 Eh
Thermal correction to Gibbs Free Energy 0.227894 Eh
Sum of electronic and zero-point Energies -974.490633 Eh
Sum of electronic and thermal Energies -974.473959 Eh
Sum of electronic and thermal Enthalpies -974.473015 Eh
Sum of electronic and thermal Free Energies -974.539330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7094 2.0846 -0.0930 2.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3404 -85.8814 -101.9269 -17.7112 2.5498 -0.2453

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