GENERAL INFO

Title: 000226990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N3O2S
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: -1219.40064975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0973 -8.3386 0.5042 9.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5094 -117.7348 -118.7478 -26.0509 -2.7208 6.1307

JOB |

Energies

Energy Value Units
SCF Done: -1219.40067891 Eh
Zero-point correction 0.324194 Eh
Thermal correction to Energy 0.346516 Eh
Thermal correction to Enthalpy 0.347460 Eh
Thermal correction to Gibbs Free Energy 0.270804 Eh
Sum of electronic and zero-point Energies -1219.076484 Eh
Sum of electronic and thermal Energies -1219.054163 Eh
Sum of electronic and thermal Enthalpies -1219.053219 Eh
Sum of electronic and thermal Free Energies -1219.129875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6094 -1.7274 -0.6692 9.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2780 -98.3276 -119.1948 -10.4765 3.2923 -5.4584

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