GENERAL INFO

Title: 000049241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 O 3 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: -1240.71371523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4637 -1.6524 -2.4911 3.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8924 -125.3615 -132.3742 4.0763 -1.7343 0.1681

JOB |

Energies

Energy Value Units
SCF Done: -1240.71365546 Eh
Zero-point correction 0.339506 Eh
Thermal correction to Energy 0.361687 Eh
Thermal correction to Enthalpy 0.362631 Eh
Thermal correction to Gibbs Free Energy 0.285693 Eh
Sum of electronic and zero-point Energies -1240.374149 Eh
Sum of electronic and thermal Energies -1240.351969 Eh
Sum of electronic and thermal Enthalpies -1240.351025 Eh
Sum of electronic and thermal Free Energies -1240.427962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7803 -0.8902 -2.7829 3.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7613 -127.9856 -131.5416 -0.1396 0.9601 0.9329

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