GENERAL INFO

Title: 000102521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 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: -1587.96103727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4492 4.2962 2.8567 5.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4308 -136.8632 -132.1060 16.1631 5.6517 -2.8266

JOB |

Energies

Energy Value Units
SCF Done: -1587.96100870 Eh
Zero-point correction 0.406503 Eh
Thermal correction to Energy 0.433113 Eh
Thermal correction to Enthalpy 0.434057 Eh
Thermal correction to Gibbs Free Energy 0.344713 Eh
Sum of electronic and zero-point Energies -1587.554506 Eh
Sum of electronic and thermal Energies -1587.527896 Eh
Sum of electronic and thermal Enthalpies -1587.526951 Eh
Sum of electronic and thermal Free Energies -1587.616296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1855 4.4489 2.8353 5.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7485 -139.7166 -131.1945 16.0746 3.9900 -2.1468

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