GENERAL INFO

Title: 000096765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64054
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: -1586.76720744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5478 -1.2530 1.4788 5.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8991 -137.7015 -141.1231 5.4291 -14.5582 3.1302

JOB |

Energies

Energy Value Units
SCF Done: -1586.76721448 Eh
Zero-point correction 0.389199 Eh
Thermal correction to Energy 0.412824 Eh
Thermal correction to Enthalpy 0.413768 Eh
Thermal correction to Gibbs Free Energy 0.332120 Eh
Sum of electronic and zero-point Energies -1586.378015 Eh
Sum of electronic and thermal Energies -1586.354391 Eh
Sum of electronic and thermal Enthalpies -1586.353447 Eh
Sum of electronic and thermal Free Energies -1586.435094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6206 -1.2497 1.1755 5.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3808 -137.7492 -139.1788 4.7530 -11.0550 2.5767

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