GENERAL INFO

Title: 000152316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 2 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: -1205.22933921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0259 0.3579 0.9243 0.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7233 -86.4403 -94.1863 -0.1532 0.5473 -7.2697

JOB |

Energies

Energy Value Units
SCF Done: -1205.22926627 Eh
Zero-point correction 0.261159 Eh
Thermal correction to Energy 0.279170 Eh
Thermal correction to Enthalpy 0.280115 Eh
Thermal correction to Gibbs Free Energy 0.211308 Eh
Sum of electronic and zero-point Energies -1204.968107 Eh
Sum of electronic and thermal Energies -1204.950096 Eh
Sum of electronic and thermal Enthalpies -1204.949152 Eh
Sum of electronic and thermal Free Energies -1205.017959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0561 -0.2764 -0.9503 0.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8533 -85.3097 -95.8530 0.7055 1.0364 -6.7757

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