GENERAL INFO

Title: 000005357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2816
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: -1470.24431071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7968 -1.0304 8.1447 9.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9347 -149.4279 -159.5662 0.5898 -18.9159 -5.6310

JOB |

Energies

Energy Value Units
SCF Done: -1470.24425412 Eh
Zero-point correction 0.408921 Eh
Thermal correction to Energy 0.435814 Eh
Thermal correction to Enthalpy 0.436758 Eh
Thermal correction to Gibbs Free Energy 0.347535 Eh
Sum of electronic and zero-point Energies -1469.835333 Eh
Sum of electronic and thermal Energies -1469.808440 Eh
Sum of electronic and thermal Enthalpies -1469.807496 Eh
Sum of electronic and thermal Free Energies -1469.896719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0485 -1.1435 8.0073 9.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3089 -150.0461 -158.5063 0.9507 -18.4443 -3.2520

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