GENERAL INFO

Title: 000144629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -1295.93499671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0234 1.2073 -3.1510 3.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5891 -76.5119 -64.8528 -0.0688 0.0068 3.2400

JOB |

Energies

Energy Value Units
SCF Done: -1295.93500308 Eh
Zero-point correction 0.141849 Eh
Thermal correction to Energy 0.153428 Eh
Thermal correction to Enthalpy 0.154372 Eh
Thermal correction to Gibbs Free Energy 0.103593 Eh
Sum of electronic and zero-point Energies -1295.793154 Eh
Sum of electronic and thermal Energies -1295.781575 Eh
Sum of electronic and thermal Enthalpies -1295.780631 Eh
Sum of electronic and thermal Free Energies -1295.831410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0417 1.1715 3.1642 3.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5972 -76.5496 -63.5093 0.0879 -0.1744 -3.2688

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