GENERAL INFO

Title: 000216656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13O4PS
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: -1428.04399443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2506 -1.5304 -4.6028 4.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0355 -97.9789 -112.5367 -2.9007 10.9179 -4.0093

JOB |

Energies

Energy Value Units
SCF Done: -1428.04393456 Eh
Zero-point correction 0.215640 Eh
Thermal correction to Energy 0.233987 Eh
Thermal correction to Enthalpy 0.234931 Eh
Thermal correction to Gibbs Free Energy 0.167092 Eh
Sum of electronic and zero-point Energies -1427.828294 Eh
Sum of electronic and thermal Energies -1427.809948 Eh
Sum of electronic and thermal Enthalpies -1427.809004 Eh
Sum of electronic and thermal Free Energies -1427.876843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1485 -0.5600 -4.8225 4.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5532 -98.7261 -112.1245 -5.6987 8.6126 0.5368

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