GENERAL INFO

Title: 000019657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 O 3 P 1 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: -1274.38890072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6867 1.1773 2.3493 3.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7363 -87.6992 -93.6497 3.5780 -11.2306 3.4767

JOB |

Energies

Energy Value Units
SCF Done: -1274.38893343 Eh
Zero-point correction 0.158008 Eh
Thermal correction to Energy 0.171029 Eh
Thermal correction to Enthalpy 0.171973 Eh
Thermal correction to Gibbs Free Energy 0.117298 Eh
Sum of electronic and zero-point Energies -1274.230925 Eh
Sum of electronic and thermal Energies -1274.217905 Eh
Sum of electronic and thermal Enthalpies -1274.216960 Eh
Sum of electronic and thermal Free Energies -1274.271636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6393 2.4255 1.0868 3.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2522 -85.8949 -97.4567 -4.6167 -6.6283 -3.8280

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