GENERAL INFO

Title: 000090384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -1997.08141371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3935 0.3580 -3.1848 3.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6239 -112.6239 -122.5183 0.1427 -0.9721 0.8589

JOB |

Energies

Energy Value Units
SCF Done: -1997.08140647 Eh
Zero-point correction 0.168879 Eh
Thermal correction to Energy 0.184313 Eh
Thermal correction to Enthalpy 0.185258 Eh
Thermal correction to Gibbs Free Energy 0.122961 Eh
Sum of electronic and zero-point Energies -1996.912528 Eh
Sum of electronic and thermal Energies -1996.897093 Eh
Sum of electronic and thermal Enthalpies -1996.896149 Eh
Sum of electronic and thermal Free Energies -1996.958446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 -0.0112 3.2290 3.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4981 -112.5936 -120.9104 -0.0459 -0.0224 0.0011

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