GENERAL INFO

Title: 000279209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13O4PS
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: -1580.12125299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0283 -6.1307 1.0979 6.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2070 -141.7699 -138.3388 0.1060 0.3299 -2.7361

JOB |

Energies

Energy Value Units
SCF Done: -1580.12125064 Eh
Zero-point correction 0.238778 Eh
Thermal correction to Energy 0.257693 Eh
Thermal correction to Enthalpy 0.258637 Eh
Thermal correction to Gibbs Free Energy 0.192151 Eh
Sum of electronic and zero-point Energies -1579.882473 Eh
Sum of electronic and thermal Energies -1579.863557 Eh
Sum of electronic and thermal Enthalpies -1579.862613 Eh
Sum of electronic and thermal Free Energies -1579.929100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -6.1385 -1.0532 6.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2039 -140.0559 -138.1486 -0.0356 0.0148 3.5862

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