GENERAL INFO

Title: 000187281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 9 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: -1829.91312263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7900 -0.8960 -7.3543 9.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4603 -164.0034 -188.3722 -8.5292 7.0106 2.5853

JOB |

Energies

Energy Value Units
SCF Done: -1829.91322686 Eh
Zero-point correction 0.440859 Eh
Thermal correction to Energy 0.472025 Eh
Thermal correction to Enthalpy 0.472970 Eh
Thermal correction to Gibbs Free Energy 0.379850 Eh
Sum of electronic and zero-point Energies -1829.472368 Eh
Sum of electronic and thermal Energies -1829.441201 Eh
Sum of electronic and thermal Enthalpies -1829.440257 Eh
Sum of electronic and thermal Free Energies -1829.533377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4483 6.1742 6.6562 9.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3891 -179.2608 -190.5457 -6.2798 0.3502 8.3051

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