GENERAL INFO

Title: 000014988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 2 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: -1264.77948476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5344 0.5349 -1.3822 2.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1899 -124.2479 -138.7198 3.2486 -3.0290 -1.9566

JOB |

Energies

Energy Value Units
SCF Done: -1264.77935342 Eh
Zero-point correction 0.385009 Eh
Thermal correction to Energy 0.408328 Eh
Thermal correction to Enthalpy 0.409272 Eh
Thermal correction to Gibbs Free Energy 0.323878 Eh
Sum of electronic and zero-point Energies -1264.394344 Eh
Sum of electronic and thermal Energies -1264.371025 Eh
Sum of electronic and thermal Enthalpies -1264.370081 Eh
Sum of electronic and thermal Free Energies -1264.455475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5888 0.3666 -1.3777 2.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5596 -124.8221 -138.9530 3.1397 -3.0109 -1.8633

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