GENERAL INFO

Title: 000175652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 O 1 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: -1106.39714481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7504 0.7602 -0.1212 5.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0563 -111.6480 -113.2593 -15.1636 2.5147 -0.1724

JOB |

Energies

Energy Value Units
SCF Done: -1106.39714795 Eh
Zero-point correction 0.316881 Eh
Thermal correction to Energy 0.337160 Eh
Thermal correction to Enthalpy 0.338104 Eh
Thermal correction to Gibbs Free Energy 0.267029 Eh
Sum of electronic and zero-point Energies -1106.080267 Eh
Sum of electronic and thermal Energies -1106.059988 Eh
Sum of electronic and thermal Enthalpies -1106.059044 Eh
Sum of electronic and thermal Free Energies -1106.130119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7401 0.8426 -0.0571 5.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9059 -111.5345 -113.2729 -14.6148 0.0874 -0.0399

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