GENERAL INFO

Title: 000117481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 N 1 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: -1229.29243565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9216 -0.0193 -0.1421 2.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6844 -133.0202 -129.5934 2.1108 3.5619 0.5503

JOB |

Energies

Energy Value Units
SCF Done: -1229.29237832 Eh
Zero-point correction 0.435320 Eh
Thermal correction to Energy 0.461795 Eh
Thermal correction to Enthalpy 0.462739 Eh
Thermal correction to Gibbs Free Energy 0.371424 Eh
Sum of electronic and zero-point Energies -1228.857059 Eh
Sum of electronic and thermal Energies -1228.830583 Eh
Sum of electronic and thermal Enthalpies -1228.829639 Eh
Sum of electronic and thermal Free Energies -1228.920954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9198 0.1575 0.0793 2.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4751 -130.1389 -132.4195 -3.6809 -0.0272 1.4277

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