GENERAL INFO

Title: 000201979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121474
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: -1791.31078417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5920 -0.0083 -0.6087 0.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1447 -115.3091 -126.5443 -1.5685 11.8366 11.4048

JOB |

Energies

Energy Value Units
SCF Done: -1791.31080404 Eh
Zero-point correction 0.259924 Eh
Thermal correction to Energy 0.281450 Eh
Thermal correction to Enthalpy 0.282394 Eh
Thermal correction to Gibbs Free Energy 0.205447 Eh
Sum of electronic and zero-point Energies -1791.050880 Eh
Sum of electronic and thermal Energies -1791.029354 Eh
Sum of electronic and thermal Enthalpies -1791.028410 Eh
Sum of electronic and thermal Free Energies -1791.105357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4995 0.1722 0.6643 0.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4604 -112.7239 -130.5877 3.2695 -10.6050 8.4933

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