GENERAL INFO

Title: 000017717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 O 6 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: -1540.21150644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3855 -0.3220 1.0541 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4130 -107.8134 -117.4522 17.6236 13.3623 -7.2174

JOB |

Energies

Energy Value Units
SCF Done: -1540.21141141 Eh
Zero-point correction 0.215520 Eh
Thermal correction to Energy 0.236258 Eh
Thermal correction to Enthalpy 0.237202 Eh
Thermal correction to Gibbs Free Energy 0.161365 Eh
Sum of electronic and zero-point Energies -1539.995891 Eh
Sum of electronic and thermal Energies -1539.975153 Eh
Sum of electronic and thermal Enthalpies -1539.974209 Eh
Sum of electronic and thermal Free Energies -1540.050047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3102 1.1681 -0.5992 3.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5803 -105.2187 -123.1218 -8.1324 -19.2434 -2.4159

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