GENERAL INFO

Title: 000210385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 N 1 O 3 S 2
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: -1586.76329739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1946 1.7243 0.2203 6.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4341 -128.4517 -139.3094 -7.3556 2.7340 -1.6116

JOB |

Energies

Energy Value Units
SCF Done: -1586.76314155 Eh
Zero-point correction 0.389472 Eh
Thermal correction to Energy 0.413103 Eh
Thermal correction to Enthalpy 0.414047 Eh
Thermal correction to Gibbs Free Energy 0.332721 Eh
Sum of electronic and zero-point Energies -1586.373670 Eh
Sum of electronic and thermal Energies -1586.350039 Eh
Sum of electronic and thermal Enthalpies -1586.349095 Eh
Sum of electronic and thermal Free Energies -1586.430420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3262 0.7400 0.9116 6.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1099 -128.5134 -137.8172 -0.7444 0.6363 4.4617

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