GENERAL INFO

Title: 000118427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93086
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: -1504.21448067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9104 -0.3148 -6.5792 9.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2670 -121.8768 -115.2427 -24.9339 7.5039 -4.5732

JOB |

Energies

Energy Value Units
SCF Done: -1504.21447475 Eh
Zero-point correction 0.237772 Eh
Thermal correction to Energy 0.258434 Eh
Thermal correction to Enthalpy 0.259379 Eh
Thermal correction to Gibbs Free Energy 0.185689 Eh
Sum of electronic and zero-point Energies -1503.976703 Eh
Sum of electronic and thermal Energies -1503.956040 Eh
Sum of electronic and thermal Enthalpies -1503.955096 Eh
Sum of electronic and thermal Free Energies -1504.028786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9913 6.3587 1.3517 9.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0589 -118.8131 -117.1315 0.0371 -26.5293 5.1432

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