GENERAL INFO

Title: 000141536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -1256.68739313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9581 0.6854 -1.5254 1.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5396 -54.2021 -64.5392 2.2500 1.1679 -1.9325

JOB |

Energies

Energy Value Units
SCF Done: -1256.68737217 Eh
Zero-point correction 0.114571 Eh
Thermal correction to Energy 0.125647 Eh
Thermal correction to Enthalpy 0.126591 Eh
Thermal correction to Gibbs Free Energy 0.071420 Eh
Sum of electronic and zero-point Energies -1256.572801 Eh
Sum of electronic and thermal Energies -1256.561725 Eh
Sum of electronic and thermal Enthalpies -1256.560781 Eh
Sum of electronic and thermal Free Energies -1256.615952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9948 -0.5885 1.5427 1.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6071 -52.9147 -64.1879 -0.1575 -2.0707 -0.6324

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