GENERAL INFO

Title: 000152305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 5 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: -1514.51180700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0835 -1.8420 4.0428 4.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9933 -160.3025 -162.2018 -8.4664 1.8500 0.0410

JOB |

Energies

Energy Value Units
SCF Done: -1514.51188442 Eh
Zero-point correction 0.462309 Eh
Thermal correction to Energy 0.487924 Eh
Thermal correction to Enthalpy 0.488868 Eh
Thermal correction to Gibbs Free Energy 0.407176 Eh
Sum of electronic and zero-point Energies -1514.049576 Eh
Sum of electronic and thermal Energies -1514.023960 Eh
Sum of electronic and thermal Enthalpies -1514.023016 Eh
Sum of electronic and thermal Free Energies -1514.104709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0147 2.0839 3.9244 4.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2322 -159.9187 -161.9142 -7.1892 0.8520 0.2349

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