GENERAL INFO

Title: 000131606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 N 2 O 3 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: -1475.96237508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8680 -1.8957 6.8417 8.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7520 -165.7223 -168.3210 -7.6771 22.7386 0.7056

JOB |

Energies

Energy Value Units
SCF Done: -1475.96234697 Eh
Zero-point correction 0.501766 Eh
Thermal correction to Energy 0.532639 Eh
Thermal correction to Enthalpy 0.533583 Eh
Thermal correction to Gibbs Free Energy 0.435432 Eh
Sum of electronic and zero-point Energies -1475.460581 Eh
Sum of electronic and thermal Energies -1475.429708 Eh
Sum of electronic and thermal Enthalpies -1475.428764 Eh
Sum of electronic and thermal Free Energies -1475.526915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6189 1.0353 6.4389 8.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4193 -163.9879 -162.9583 -4.5195 -20.7254 3.4200

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