GENERAL INFO

Title: 000117316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 N 1 O 5 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: -1417.58732077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3123 0.1808 -2.4811 2.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1566 -143.5330 -147.4629 7.7946 -5.8132 4.6447

JOB |

Energies

Energy Value Units
SCF Done: -1417.58707870 Eh
Zero-point correction 0.448821 Eh
Thermal correction to Energy 0.476794 Eh
Thermal correction to Enthalpy 0.477738 Eh
Thermal correction to Gibbs Free Energy 0.385954 Eh
Sum of electronic and zero-point Energies -1417.138257 Eh
Sum of electronic and thermal Energies -1417.110285 Eh
Sum of electronic and thermal Enthalpies -1417.109341 Eh
Sum of electronic and thermal Free Energies -1417.201124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3368 0.2051 2.4666 2.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6102 -141.4842 -147.9665 -6.7435 7.1103 3.8575

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