GENERAL INFO

Title: 000030319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -1319.61912327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9037 0.8207 3.0860 3.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8980 -94.4799 -114.1868 -1.9132 -4.0424 -3.6070

JOB |

Energies

Energy Value Units
SCF Done: -1319.61918198 Eh
Zero-point correction 0.293173 Eh
Thermal correction to Energy 0.313841 Eh
Thermal correction to Enthalpy 0.314785 Eh
Thermal correction to Gibbs Free Energy 0.239236 Eh
Sum of electronic and zero-point Energies -1319.326009 Eh
Sum of electronic and thermal Energies -1319.305341 Eh
Sum of electronic and thermal Enthalpies -1319.304397 Eh
Sum of electronic and thermal Free Energies -1319.379946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5723 -1.4436 -2.9331 3.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9024 -96.6907 -111.9423 0.4254 1.9581 -6.6693

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