GENERAL INFO

Title: 000071892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1416.42654739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.5056 1.5054 -3.1413 17.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0434 -121.8190 -140.3224 1.7489 -2.2493 3.9559

JOB |

Energies

Energy Value Units
SCF Done: -1416.42644728 Eh
Zero-point correction 0.415046 Eh
Thermal correction to Energy 0.440301 Eh
Thermal correction to Enthalpy 0.441245 Eh
Thermal correction to Gibbs Free Energy 0.356766 Eh
Sum of electronic and zero-point Energies -1416.011401 Eh
Sum of electronic and thermal Energies -1415.986147 Eh
Sum of electronic and thermal Enthalpies -1415.985202 Eh
Sum of electronic and thermal Free Energies -1416.069681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9686 0.0505 -3.2128 17.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1229 -120.4336 -139.8635 7.9545 -2.5618 3.9060

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