GENERAL INFO

Title: 000201407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 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: -1690.54106381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2182 -2.4388 -3.1511 4.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7811 -92.4739 -99.0361 -10.9511 -2.3390 -1.3039

JOB |

Energies

Energy Value Units
SCF Done: -1690.54112102 Eh
Zero-point correction 0.176626 Eh
Thermal correction to Energy 0.195964 Eh
Thermal correction to Enthalpy 0.196908 Eh
Thermal correction to Gibbs Free Energy 0.126920 Eh
Sum of electronic and zero-point Energies -1690.364495 Eh
Sum of electronic and thermal Energies -1690.345157 Eh
Sum of electronic and thermal Enthalpies -1690.344213 Eh
Sum of electronic and thermal Free Energies -1690.414201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3802 -2.8692 2.9967 4.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6881 -88.0831 -98.5155 8.0445 -0.5279 -0.4121

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