GENERAL INFO

Title: 000069642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 P 1 S 3
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: -1772.43183665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0712 -0.0036 3.1605 3.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4675 -83.4751 -97.5821 0.2290 0.0371 0.0623

JOB |

Energies

Energy Value Units
SCF Done: -1772.43182172 Eh
Zero-point correction 0.200524 Eh
Thermal correction to Energy 0.217580 Eh
Thermal correction to Enthalpy 0.218525 Eh
Thermal correction to Gibbs Free Energy 0.149640 Eh
Sum of electronic and zero-point Energies -1772.231298 Eh
Sum of electronic and thermal Energies -1772.214241 Eh
Sum of electronic and thermal Enthalpies -1772.213297 Eh
Sum of electronic and thermal Free Energies -1772.282182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 0.0633 3.1608 3.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2497 -83.6962 -96.0146 -0.0188 -0.0971 0.0086

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