GENERAL INFO

Title: 000180078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -1356.46880974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9127 0.5692 0.4712 7.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8578 -106.9524 -108.7299 -6.0806 0.3755 -0.2841

JOB |

Energies

Energy Value Units
SCF Done: -1356.46871453 Eh
Zero-point correction 0.280961 Eh
Thermal correction to Energy 0.298353 Eh
Thermal correction to Enthalpy 0.299297 Eh
Thermal correction to Gibbs Free Energy 0.235353 Eh
Sum of electronic and zero-point Energies -1356.187754 Eh
Sum of electronic and thermal Energies -1356.170361 Eh
Sum of electronic and thermal Enthalpies -1356.169417 Eh
Sum of electronic and thermal Free Energies -1356.233362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8920 0.1990 0.9060 7.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7929 -106.3970 -108.8165 -4.8447 -0.4335 -0.5696

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