GENERAL INFO

Title: 000117494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -1470.46000401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3094 0.8536 1.2087 1.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1191 -157.4365 -147.1832 -4.7943 7.9392 -12.9275

JOB |

Energies

Energy Value Units
SCF Done: -1470.45996044 Eh
Zero-point correction 0.411308 Eh
Thermal correction to Energy 0.438965 Eh
Thermal correction to Enthalpy 0.439909 Eh
Thermal correction to Gibbs Free Energy 0.346117 Eh
Sum of electronic and zero-point Energies -1470.048653 Eh
Sum of electronic and thermal Energies -1470.020995 Eh
Sum of electronic and thermal Enthalpies -1470.020051 Eh
Sum of electronic and thermal Free Energies -1470.113843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3154 -0.7657 -1.2646 1.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0044 -155.5906 -149.2917 5.3908 -7.2182 -13.4313

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