GENERAL INFO

Title: 000271444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17PS
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: -1586.53091279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1338 0.0410 5.1437 5.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5134 -138.0699 -160.1130 -3.9792 1.0550 -3.0791

JOB |

Energies

Energy Value Units
SCF Done: -1586.53089619 Eh
Zero-point correction 0.317426 Eh
Thermal correction to Energy 0.337730 Eh
Thermal correction to Enthalpy 0.338674 Eh
Thermal correction to Gibbs Free Energy 0.266550 Eh
Sum of electronic and zero-point Energies -1586.213470 Eh
Sum of electronic and thermal Energies -1586.193167 Eh
Sum of electronic and thermal Enthalpies -1586.192222 Eh
Sum of electronic and thermal Free Energies -1586.264346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0742 -0.0991 -5.1439 5.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4994 -137.9642 -158.4151 3.9500 0.8931 2.6655

Report data Creative Commons License
This HTML file Creative Commons License