GENERAL INFO

Title: 000210386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122384
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: -1586.76095633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9882 -2.2373 3.0266 6.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6345 -130.9647 -139.6373 -10.3592 8.7256 0.2756

JOB |

Energies

Energy Value Units
SCF Done: -1586.76081497 Eh
Zero-point correction 0.390197 Eh
Thermal correction to Energy 0.414533 Eh
Thermal correction to Enthalpy 0.415477 Eh
Thermal correction to Gibbs Free Energy 0.331267 Eh
Sum of electronic and zero-point Energies -1586.370618 Eh
Sum of electronic and thermal Energies -1586.346282 Eh
Sum of electronic and thermal Enthalpies -1586.345338 Eh
Sum of electronic and thermal Free Energies -1586.429548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3803 3.1279 0.5622 6.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0167 -130.5082 -136.3134 -8.8500 2.6786 -1.7853

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