GENERAL INFO

Title: 000111353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 2 P 1 S 2
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: -1524.71494307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4206 -1.2479 0.1488 1.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4999 -86.8100 -99.6932 1.3822 -1.5563 -1.5140

JOB |

Energies

Energy Value Units
SCF Done: -1524.71488765 Eh
Zero-point correction 0.204650 Eh
Thermal correction to Energy 0.220618 Eh
Thermal correction to Enthalpy 0.221562 Eh
Thermal correction to Gibbs Free Energy 0.159495 Eh
Sum of electronic and zero-point Energies -1524.510238 Eh
Sum of electronic and thermal Energies -1524.494270 Eh
Sum of electronic and thermal Enthalpies -1524.493326 Eh
Sum of electronic and thermal Free Energies -1524.555392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3249 -1.2836 -0.0299 1.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3873 -86.2941 -99.8686 1.0767 -1.2175 0.5907

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