GENERAL INFO

Title: 000019883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 3 P 1 S 1
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: -2119.08776195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4646 0.0015 0.0000 0.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3153 -66.0579 -66.0590 -0.0003 0.0011 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2119.08776436 Eh
Zero-point correction 0.005751 Eh
Thermal correction to Energy 0.012933 Eh
Thermal correction to Enthalpy 0.013877 Eh
Thermal correction to Gibbs Free Energy -0.027898 Eh
Sum of electronic and zero-point Energies -2119.082014 Eh
Sum of electronic and thermal Energies -2119.074831 Eh
Sum of electronic and thermal Enthalpies -2119.073887 Eh
Sum of electronic and thermal Free Energies -2119.115663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4647 -0.0002 -0.0011 0.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2851 -66.0582 -66.0588 -0.0013 -0.0017 0.0010

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