GENERAL INFO

Title: 000179352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 O 2 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: -1752.97659230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9140 1.4957 1.7767 2.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7703 -122.1024 -125.0816 0.5759 -2.0670 8.5011

JOB |

Energies

Energy Value Units
SCF Done: -1752.97654309 Eh
Zero-point correction 0.240905 Eh
Thermal correction to Energy 0.260895 Eh
Thermal correction to Enthalpy 0.261839 Eh
Thermal correction to Gibbs Free Energy 0.187239 Eh
Sum of electronic and zero-point Energies -1752.735638 Eh
Sum of electronic and thermal Energies -1752.715648 Eh
Sum of electronic and thermal Enthalpies -1752.714704 Eh
Sum of electronic and thermal Free Energies -1752.789304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9052 2.3196 0.1674 2.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9316 -114.6047 -131.6323 -0.3171 -4.2200 -1.9730

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