GENERAL INFO

Title: 000125040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 N 2 O 4 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: -1397.74112664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9375 0.0878 -5.0314 5.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0675 -147.2025 -152.5187 9.2048 8.1200 -1.7421

JOB |

Energies

Energy Value Units
SCF Done: -1397.74101124 Eh
Zero-point correction 0.461448 Eh
Thermal correction to Energy 0.490169 Eh
Thermal correction to Enthalpy 0.491114 Eh
Thermal correction to Gibbs Free Energy 0.395829 Eh
Sum of electronic and zero-point Energies -1397.279563 Eh
Sum of electronic and thermal Energies -1397.250842 Eh
Sum of electronic and thermal Enthalpies -1397.249898 Eh
Sum of electronic and thermal Free Energies -1397.345182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0535 -0.5804 4.9286 5.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5640 -147.3322 -152.4050 -7.6259 -9.1941 -0.8969

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