GENERAL INFO

Title: 000217436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31NOS
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: -1269.37525820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3123 -0.5078 2.0644 2.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7731 -136.6977 -152.7723 -5.4278 -16.9328 2.1197

JOB |

Energies

Energy Value Units
SCF Done: -1269.37520144 Eh
Zero-point correction 0.461208 Eh
Thermal correction to Energy 0.486563 Eh
Thermal correction to Enthalpy 0.487508 Eh
Thermal correction to Gibbs Free Energy 0.401944 Eh
Sum of electronic and zero-point Energies -1268.913993 Eh
Sum of electronic and thermal Energies -1268.888638 Eh
Sum of electronic and thermal Enthalpies -1268.887694 Eh
Sum of electronic and thermal Free Energies -1268.973258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4608 0.6092 -2.0087 2.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4404 -137.1879 -150.0200 4.7735 16.8980 2.7064

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