GENERAL INFO

Title: 000012541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 2 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: -1922.68658047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2144 0.2411 1.2860 1.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2215 -94.6752 -101.3487 0.8424 -2.8049 -7.2679

JOB |

Energies

Energy Value Units
SCF Done: -1922.68646350 Eh
Zero-point correction 0.208653 Eh
Thermal correction to Energy 0.226479 Eh
Thermal correction to Enthalpy 0.227423 Eh
Thermal correction to Gibbs Free Energy 0.159674 Eh
Sum of electronic and zero-point Energies -1922.477810 Eh
Sum of electronic and thermal Energies -1922.459984 Eh
Sum of electronic and thermal Enthalpies -1922.459040 Eh
Sum of electronic and thermal Free Energies -1922.526789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1519 1.1782 0.6873 1.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4572 -95.5973 -99.4088 2.9535 -0.5897 -7.3112

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