GENERAL INFO

Title: 000267636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO4S
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: -1493.51836042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2799 -3.7528 -2.6400 7.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8779 -156.1719 -161.3416 -31.4402 -3.7195 0.3514

JOB |

Energies

Energy Value Units
SCF Done: -1493.51834588 Eh
Zero-point correction 0.449422 Eh
Thermal correction to Energy 0.477187 Eh
Thermal correction to Enthalpy 0.478131 Eh
Thermal correction to Gibbs Free Energy 0.387959 Eh
Sum of electronic and zero-point Energies -1493.068923 Eh
Sum of electronic and thermal Energies -1493.041159 Eh
Sum of electronic and thermal Enthalpies -1493.040215 Eh
Sum of electronic and thermal Free Energies -1493.130387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8671 4.6437 2.1200 7.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9193 -162.0878 -161.4099 32.2431 -0.8293 -0.1948

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