GENERAL INFO

Title: 000182996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1395.55101220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5396 2.2216 -3.7127 10.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3649 -140.9533 -140.1877 -13.2729 23.3826 1.2701

JOB |

Energies

Energy Value Units
SCF Done: -1395.55093027 Eh
Zero-point correction 0.352466 Eh
Thermal correction to Energy 0.374063 Eh
Thermal correction to Enthalpy 0.375007 Eh
Thermal correction to Gibbs Free Energy 0.303473 Eh
Sum of electronic and zero-point Energies -1395.198464 Eh
Sum of electronic and thermal Energies -1395.176867 Eh
Sum of electronic and thermal Enthalpies -1395.175923 Eh
Sum of electronic and thermal Free Energies -1395.247457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5420 -0.0451 4.3210 10.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6707 -139.7037 -141.3467 0.3350 -25.9767 0.0657

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