GENERAL INFO

Title: 000089491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 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: -1266.29538310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3053 2.5891 3.8997 4.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4183 -141.0417 -135.3522 -6.8033 -15.3458 5.4054

JOB |

Energies

Energy Value Units
SCF Done: -1266.29531654 Eh
Zero-point correction 0.422169 Eh
Thermal correction to Energy 0.447982 Eh
Thermal correction to Enthalpy 0.448926 Eh
Thermal correction to Gibbs Free Energy 0.361084 Eh
Sum of electronic and zero-point Energies -1265.873147 Eh
Sum of electronic and thermal Energies -1265.847334 Eh
Sum of electronic and thermal Enthalpies -1265.846390 Eh
Sum of electronic and thermal Free Energies -1265.934233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3420 -2.6426 -3.8607 4.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5902 -139.4171 -136.0222 7.5167 15.3065 6.5260

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