GENERAL INFO

Title: 000013675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 O 2 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: -1278.94201149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8464 -2.2450 2.4276 3.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7527 -93.7448 -106.7119 2.5087 8.4356 -0.9280

JOB |

Energies

Energy Value Units
SCF Done: -1278.94195928 Eh
Zero-point correction 0.229035 Eh
Thermal correction to Energy 0.246044 Eh
Thermal correction to Enthalpy 0.246988 Eh
Thermal correction to Gibbs Free Energy 0.180821 Eh
Sum of electronic and zero-point Energies -1278.712924 Eh
Sum of electronic and thermal Energies -1278.695915 Eh
Sum of electronic and thermal Enthalpies -1278.694971 Eh
Sum of electronic and thermal Free Energies -1278.761138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6104 2.4095 2.4377 3.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1568 -93.9700 -106.4259 2.1423 -8.6600 0.8866

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