GENERAL INFO

Title: 000159118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 3 P 1 S 3
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: -1996.65769534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3342 0.7364 -1.1880 1.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6684 -104.0029 -121.4845 -3.5528 11.7832 -4.7523

JOB |

Energies

Energy Value Units
SCF Done: -1996.65773365 Eh
Zero-point correction 0.189963 Eh
Thermal correction to Energy 0.208564 Eh
Thermal correction to Enthalpy 0.209508 Eh
Thermal correction to Gibbs Free Energy 0.138904 Eh
Sum of electronic and zero-point Energies -1996.467771 Eh
Sum of electronic and thermal Energies -1996.449170 Eh
Sum of electronic and thermal Enthalpies -1996.448226 Eh
Sum of electronic and thermal Free Energies -1996.518829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4502 1.0302 0.7523 1.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5503 -112.7391 -111.4239 7.7686 12.3452 -7.8528

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