GENERAL INFO

Title: 000076515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -1211.95702640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0893 -0.0033 -5.1643 5.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8819 -101.8887 -116.0438 0.0199 -0.2162 -0.0487

JOB |

Energies

Energy Value Units
SCF Done: -1211.95695834 Eh
Zero-point correction 0.365600 Eh
Thermal correction to Energy 0.386619 Eh
Thermal correction to Enthalpy 0.387564 Eh
Thermal correction to Gibbs Free Energy 0.311716 Eh
Sum of electronic and zero-point Energies -1211.591358 Eh
Sum of electronic and thermal Energies -1211.570339 Eh
Sum of electronic and thermal Enthalpies -1211.569395 Eh
Sum of electronic and thermal Free Energies -1211.645242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0456 -0.0259 -5.1649 5.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8912 -101.8779 -115.0992 0.0217 -0.0776 -0.0152

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