GENERAL INFO

Title: 000169692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 6 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: -1659.75530780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9410 0.2771 1.9110 3.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4352 -173.6310 -179.9237 19.2717 2.6330 0.8666

JOB |

Energies

Energy Value Units
SCF Done: -1659.75506219 Eh
Zero-point correction 0.444762 Eh
Thermal correction to Energy 0.475283 Eh
Thermal correction to Enthalpy 0.476227 Eh
Thermal correction to Gibbs Free Energy 0.378123 Eh
Sum of electronic and zero-point Energies -1659.310300 Eh
Sum of electronic and thermal Energies -1659.279780 Eh
Sum of electronic and thermal Enthalpies -1659.278835 Eh
Sum of electronic and thermal Free Energies -1659.376940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9047 -1.7497 0.9361 3.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1239 -179.4960 -177.3202 8.7971 6.4621 0.4688

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