GENERAL INFO

Title: 000025670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -2040.45345943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0741 0.7742 -4.0789 4.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0724 -115.1117 -131.8046 -10.1201 -4.7470 -3.0323

JOB |

Energies

Energy Value Units
SCF Done: -2040.45343372 Eh
Zero-point correction 0.290871 Eh
Thermal correction to Energy 0.313699 Eh
Thermal correction to Enthalpy 0.314643 Eh
Thermal correction to Gibbs Free Energy 0.234644 Eh
Sum of electronic and zero-point Energies -2040.162563 Eh
Sum of electronic and thermal Energies -2040.139735 Eh
Sum of electronic and thermal Enthalpies -2040.138791 Eh
Sum of electronic and thermal Free Energies -2040.218790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8396 1.4085 -3.8157 4.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0444 -117.0415 -129.7185 -9.0929 -8.7991 -1.0556

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