GENERAL INFO

Title: 000097655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 O 3 P 1 S 1
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: -1241.10573908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6689 0.0474 -5.0426 5.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2179 -84.1025 -98.7097 -4.1001 -1.3651 2.7429

JOB |

Energies

Energy Value Units
SCF Done: -1241.10572051 Eh
Zero-point correction 0.236652 Eh
Thermal correction to Energy 0.254389 Eh
Thermal correction to Enthalpy 0.255333 Eh
Thermal correction to Gibbs Free Energy 0.186462 Eh
Sum of electronic and zero-point Energies -1240.869069 Eh
Sum of electronic and thermal Energies -1240.851331 Eh
Sum of electronic and thermal Enthalpies -1240.850387 Eh
Sum of electronic and thermal Free Energies -1240.919258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7500 -0.5125 -5.0052 5.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7131 -83.5837 -100.0383 -4.3777 0.6445 0.3511

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