GENERAL INFO

Title: 000159155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -2116.48552419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2286 -1.6039 -1.1507 2.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0200 -129.0058 -126.7342 6.5066 5.8569 6.6100

JOB |

Energies

Energy Value Units
SCF Done: -2116.48545011 Eh
Zero-point correction 0.301798 Eh
Thermal correction to Energy 0.326725 Eh
Thermal correction to Enthalpy 0.327669 Eh
Thermal correction to Gibbs Free Energy 0.241194 Eh
Sum of electronic and zero-point Energies -2116.183652 Eh
Sum of electronic and thermal Energies -2116.158725 Eh
Sum of electronic and thermal Enthalpies -2116.157781 Eh
Sum of electronic and thermal Free Energies -2116.244256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5523 0.5987 -1.6235 2.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3180 -131.1974 -121.7230 -2.3458 3.1194 -6.5308

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