GENERAL INFO

Title: 000171267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 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: -1164.22029448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7739 1.4292 5.4318 6.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3862 -109.6903 -119.2511 3.9822 11.6292 -7.3877

JOB |

Energies

Energy Value Units
SCF Done: -1164.22028311 Eh
Zero-point correction 0.308790 Eh
Thermal correction to Energy 0.329192 Eh
Thermal correction to Enthalpy 0.330136 Eh
Thermal correction to Gibbs Free Energy 0.259318 Eh
Sum of electronic and zero-point Energies -1163.911493 Eh
Sum of electronic and thermal Energies -1163.891091 Eh
Sum of electronic and thermal Enthalpies -1163.890147 Eh
Sum of electronic and thermal Free Energies -1163.960965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4908 0.2603 -5.0548 6.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3209 -108.1052 -116.8493 -1.0003 11.5949 2.5347

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