GENERAL INFO

Title: 000178631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 O 1 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: -1965.32125467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2346 0.9491 1.1167 1.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1424 -109.4468 -127.7929 -2.1243 2.2133 -0.6100

JOB |

Energies

Energy Value Units
SCF Done: -1965.32117943 Eh
Zero-point correction 0.285008 Eh
Thermal correction to Energy 0.307190 Eh
Thermal correction to Enthalpy 0.308134 Eh
Thermal correction to Gibbs Free Energy 0.232367 Eh
Sum of electronic and zero-point Energies -1965.036171 Eh
Sum of electronic and thermal Energies -1965.013989 Eh
Sum of electronic and thermal Enthalpies -1965.013045 Eh
Sum of electronic and thermal Free Energies -1965.088812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2123 -1.1293 0.9411 1.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4793 -109.8772 -126.9965 -1.1691 -0.1972 2.4097

Report data Creative Commons License
This HTML file Creative Commons License