GENERAL INFO

Title: 000182080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -1452.93995267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0145 3.2798 0.8575 3.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2351 -94.1067 -101.0762 -0.1358 -0.0333 -4.5640

JOB |

Energies

Energy Value Units
SCF Done: -1452.93996206 Eh
Zero-point correction 0.253617 Eh
Thermal correction to Energy 0.269985 Eh
Thermal correction to Enthalpy 0.270929 Eh
Thermal correction to Gibbs Free Energy 0.207825 Eh
Sum of electronic and zero-point Energies -1452.686345 Eh
Sum of electronic and thermal Energies -1452.669977 Eh
Sum of electronic and thermal Enthalpies -1452.669033 Eh
Sum of electronic and thermal Free Energies -1452.732138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 0.9632 -3.2501 3.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2345 -101.4615 -92.4326 -0.0081 -0.0239 4.2875

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