GENERAL INFO

Title: 000060937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 1 O 6 P 2 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: -2262.91435228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2331 -2.1712 1.4405 2.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4390 -108.3361 -136.9500 8.7459 -2.0784 6.7933

JOB |

Energies

Energy Value Units
SCF Done: -2262.91432832 Eh
Zero-point correction 0.160870 Eh
Thermal correction to Energy 0.181071 Eh
Thermal correction to Enthalpy 0.182015 Eh
Thermal correction to Gibbs Free Energy 0.109752 Eh
Sum of electronic and zero-point Energies -2262.753458 Eh
Sum of electronic and thermal Energies -2262.733258 Eh
Sum of electronic and thermal Enthalpies -2262.732313 Eh
Sum of electronic and thermal Free Energies -2262.804576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0968 1.8854 1.8108 2.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2773 -109.2767 -138.0388 11.7620 3.2777 -0.9380

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