GENERAL INFO

Title: 000236611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O4S
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: -1281.35095299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1012 -0.8988 2.6547 2.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8421 -123.0014 -131.2723 2.4279 -5.7279 0.7231

JOB |

Energies

Energy Value Units
SCF Done: -1281.35086850 Eh
Zero-point correction 0.324156 Eh
Thermal correction to Energy 0.343481 Eh
Thermal correction to Enthalpy 0.344425 Eh
Thermal correction to Gibbs Free Energy 0.272976 Eh
Sum of electronic and zero-point Energies -1281.026713 Eh
Sum of electronic and thermal Energies -1281.007388 Eh
Sum of electronic and thermal Enthalpies -1281.006443 Eh
Sum of electronic and thermal Free Energies -1281.077892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0825 0.6502 -2.7276 2.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5486 -122.6804 -130.8315 3.3019 6.1208 2.5509

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