GENERAL INFO

Title: 000087807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 P 1 S 4
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: -2128.76197804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9547 0.0003 -0.0001 6.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8678 -101.0161 -101.0118 -0.0003 -0.0017 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2128.76203883 Eh
Zero-point correction 0.135439 Eh
Thermal correction to Energy 0.147358 Eh
Thermal correction to Enthalpy 0.148302 Eh
Thermal correction to Gibbs Free Energy 0.097738 Eh
Sum of electronic and zero-point Energies -2128.626600 Eh
Sum of electronic and thermal Energies -2128.614681 Eh
Sum of electronic and thermal Enthalpies -2128.613737 Eh
Sum of electronic and thermal Free Energies -2128.664301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9546 0.0021 0.0003 6.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7902 -101.0118 -101.0160 0.0019 -0.0016 -0.0018

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