GENERAL INFO

Title: 000172263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1365.43914157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2259 -3.0834 -1.7935 4.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8579 -142.8856 -153.8849 -19.6796 -12.9472 -6.5828

JOB |

Energies

Energy Value Units
SCF Done: -1365.43909210 Eh
Zero-point correction 0.470288 Eh
Thermal correction to Energy 0.498875 Eh
Thermal correction to Enthalpy 0.499820 Eh
Thermal correction to Gibbs Free Energy 0.404630 Eh
Sum of electronic and zero-point Energies -1364.968804 Eh
Sum of electronic and thermal Energies -1364.940217 Eh
Sum of electronic and thermal Enthalpies -1364.939273 Eh
Sum of electronic and thermal Free Energies -1365.034462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3218 -2.9668 -1.8672 4.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3315 -140.1442 -154.1651 -18.1178 -13.7024 -5.4580

Report data Creative Commons License
This HTML file Creative Commons License