GENERAL INFO

Title: 000122323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: -1306.42811772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3201 -2.2187 -0.9553 3.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9519 -140.6291 -138.7995 -10.8989 3.5509 1.8545

JOB |

Energies

Energy Value Units
SCF Done: -1306.42801316 Eh
Zero-point correction 0.453503 Eh
Thermal correction to Energy 0.481813 Eh
Thermal correction to Enthalpy 0.482757 Eh
Thermal correction to Gibbs Free Energy 0.390573 Eh
Sum of electronic and zero-point Energies -1305.974510 Eh
Sum of electronic and thermal Energies -1305.946200 Eh
Sum of electronic and thermal Enthalpies -1305.945256 Eh
Sum of electronic and thermal Free Energies -1306.037440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1805 2.5139 0.3794 3.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1599 -141.2235 -140.1523 10.5047 -5.8627 2.5830

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