GENERAL INFO

Title: 000142560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 O 1 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: -1127.62752694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4703 0.9275 1.3276 2.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6798 -77.8023 -87.8347 0.5780 -4.2329 1.0892

JOB |

Energies

Energy Value Units
SCF Done: -1127.62751892 Eh
Zero-point correction 0.210706 Eh
Thermal correction to Energy 0.226122 Eh
Thermal correction to Enthalpy 0.227066 Eh
Thermal correction to Gibbs Free Energy 0.166563 Eh
Sum of electronic and zero-point Energies -1127.416812 Eh
Sum of electronic and thermal Energies -1127.401397 Eh
Sum of electronic and thermal Enthalpies -1127.400453 Eh
Sum of electronic and thermal Free Energies -1127.460956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2069 0.9291 -1.5698 2.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3970 -78.5994 -86.8945 0.2696 -3.4521 -4.7596

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