GENERAL INFO

Title: 000023047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 O 5 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: -1504.28419058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7638 -6.1163 -3.2443 6.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3185 -117.9708 -116.3747 13.1950 -14.2167 -5.2222

JOB |

Energies

Energy Value Units
SCF Done: -1504.28418545 Eh
Zero-point correction 0.237080 Eh
Thermal correction to Energy 0.258407 Eh
Thermal correction to Enthalpy 0.259351 Eh
Thermal correction to Gibbs Free Energy 0.183940 Eh
Sum of electronic and zero-point Energies -1504.047106 Eh
Sum of electronic and thermal Energies -1504.025778 Eh
Sum of electronic and thermal Enthalpies -1504.024834 Eh
Sum of electronic and thermal Free Energies -1504.100245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1130 6.2795 2.8002 6.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8112 -115.3245 -116.1175 -12.9233 14.5537 -4.5754

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