GENERAL INFO

Title: 000193248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1548.74149485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8921 -2.8601 4.2932 6.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1332 -162.2993 -176.5191 22.6086 -4.9981 5.4249

JOB |

Energies

Energy Value Units
SCF Done: -1548.74146160 Eh
Zero-point correction 0.466168 Eh
Thermal correction to Energy 0.494813 Eh
Thermal correction to Enthalpy 0.495757 Eh
Thermal correction to Gibbs Free Energy 0.403132 Eh
Sum of electronic and zero-point Energies -1548.275293 Eh
Sum of electronic and thermal Energies -1548.246648 Eh
Sum of electronic and thermal Enthalpies -1548.245704 Eh
Sum of electronic and thermal Free Energies -1548.338330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8508 2.0918 -4.7479 6.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0471 -160.5901 -176.4702 -21.4318 7.5711 2.7203

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