GENERAL INFO

Title: 000081063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 O 3 P 1 S 2
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: -1791.26124817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1143 0.3787 2.0015 3.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8472 -119.1532 -129.6853 7.9743 24.5026 -6.5359

JOB |

Energies

Energy Value Units
SCF Done: -1791.26124027 Eh
Zero-point correction 0.260718 Eh
Thermal correction to Energy 0.281993 Eh
Thermal correction to Enthalpy 0.282937 Eh
Thermal correction to Gibbs Free Energy 0.207170 Eh
Sum of electronic and zero-point Energies -1791.000522 Eh
Sum of electronic and thermal Energies -1790.979247 Eh
Sum of electronic and thermal Enthalpies -1790.978303 Eh
Sum of electronic and thermal Free Energies -1791.054070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2272 0.3490 1.8213 3.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0320 -116.4169 -128.7094 2.1087 -26.5245 1.4675

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