GENERAL INFO

Title: 000053114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 4 P 1 S 2
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: -1673.79777958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5631 2.7949 -0.4884 3.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4968 -93.6293 -106.7779 -16.3742 8.2841 -1.3276

JOB |

Energies

Energy Value Units
SCF Done: -1673.79772124 Eh
Zero-point correction 0.191152 Eh
Thermal correction to Energy 0.209937 Eh
Thermal correction to Enthalpy 0.210881 Eh
Thermal correction to Gibbs Free Energy 0.139282 Eh
Sum of electronic and zero-point Energies -1673.606569 Eh
Sum of electronic and thermal Energies -1673.587784 Eh
Sum of electronic and thermal Enthalpies -1673.586840 Eh
Sum of electronic and thermal Free Energies -1673.658440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2614 -2.9810 0.7872 3.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1771 -96.8403 -104.3799 -16.3256 2.9847 -6.5862

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