GENERAL INFO

Title: 000076723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 O 1 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: -1601.80209144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9759 2.8796 2.7335 4.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7508 -111.8393 -104.1420 5.3973 -3.6362 -9.6322

JOB |

Energies

Energy Value Units
SCF Done: -1601.80194317 Eh
Zero-point correction 0.227331 Eh
Thermal correction to Energy 0.243801 Eh
Thermal correction to Enthalpy 0.244745 Eh
Thermal correction to Gibbs Free Energy 0.180061 Eh
Sum of electronic and zero-point Energies -1601.574613 Eh
Sum of electronic and thermal Energies -1601.558143 Eh
Sum of electronic and thermal Enthalpies -1601.557198 Eh
Sum of electronic and thermal Free Energies -1601.621882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4646 3.1521 2.7561 4.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0878 -110.9536 -103.1889 3.8507 -4.1278 -7.7818

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