GENERAL INFO

Title: 000056944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1267.40960602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7272 -0.4132 1.3819 3.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4420 -138.0573 -129.1327 6.0116 5.1768 -1.3197

JOB |

Energies

Energy Value Units
SCF Done: -1267.40953419 Eh
Zero-point correction 0.443116 Eh
Thermal correction to Energy 0.468161 Eh
Thermal correction to Enthalpy 0.469106 Eh
Thermal correction to Gibbs Free Energy 0.385172 Eh
Sum of electronic and zero-point Energies -1266.966418 Eh
Sum of electronic and thermal Energies -1266.941373 Eh
Sum of electronic and thermal Enthalpies -1266.940429 Eh
Sum of electronic and thermal Free Energies -1267.024362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6365 0.5587 -1.5601 3.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5423 -135.3221 -128.5548 -7.2686 4.2720 -0.8643

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