GENERAL INFO

Title: 000145975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 3 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: -1677.02254429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1892 2.3198 -4.6123 8.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8229 -167.1320 -181.9156 -2.5366 5.0207 -9.7625

JOB |

Energies

Energy Value Units
SCF Done: -1677.02231660 Eh
Zero-point correction 0.441589 Eh
Thermal correction to Energy 0.471784 Eh
Thermal correction to Enthalpy 0.472728 Eh
Thermal correction to Gibbs Free Energy 0.373892 Eh
Sum of electronic and zero-point Energies -1676.580728 Eh
Sum of electronic and thermal Energies -1676.550533 Eh
Sum of electronic and thermal Enthalpies -1676.549589 Eh
Sum of electronic and thermal Free Energies -1676.648424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5523 -1.1422 4.4704 8.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2210 -166.2207 -183.2314 -5.7505 -2.3095 -10.0398

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