GENERAL INFO

Title: 000185934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 O 4 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: -1389.95999688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4245 1.8933 0.7584 2.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7241 -86.4325 -114.2197 -9.2215 -0.9609 1.6221

JOB |

Energies

Energy Value Units
SCF Done: -1389.95990122 Eh
Zero-point correction 0.209154 Eh
Thermal correction to Energy 0.227066 Eh
Thermal correction to Enthalpy 0.228010 Eh
Thermal correction to Gibbs Free Energy 0.159789 Eh
Sum of electronic and zero-point Energies -1389.750748 Eh
Sum of electronic and thermal Energies -1389.732835 Eh
Sum of electronic and thermal Enthalpies -1389.731891 Eh
Sum of electronic and thermal Free Energies -1389.800112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5846 1.9380 -0.4962 2.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8462 -87.9759 -113.9932 9.7697 0.5970 1.8404

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