GENERAL INFO

Title: 000047760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 O 5 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: -1622.85794249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5444 0.0815 -1.3670 1.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0016 -148.1747 -172.5469 -3.5061 9.8352 -9.1458

JOB |

Energies

Energy Value Units
SCF Done: -1622.85798255 Eh
Zero-point correction 0.445103 Eh
Thermal correction to Energy 0.474753 Eh
Thermal correction to Enthalpy 0.475697 Eh
Thermal correction to Gibbs Free Energy 0.382938 Eh
Sum of electronic and zero-point Energies -1622.412880 Eh
Sum of electronic and thermal Energies -1622.383230 Eh
Sum of electronic and thermal Enthalpies -1622.382285 Eh
Sum of electronic and thermal Free Energies -1622.475044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1194 0.6423 1.3211 1.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4344 -152.3771 -174.5647 -6.9767 -3.3243 11.1498

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