GENERAL INFO

Title: 000195868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 O 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: -1658.35758444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4815 1.3697 0.4596 4.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9052 -135.9086 -138.2983 0.1206 -2.0689 -3.3088

JOB |

Energies

Energy Value Units
SCF Done: -1658.35753466 Eh
Zero-point correction 0.277834 Eh
Thermal correction to Energy 0.299816 Eh
Thermal correction to Enthalpy 0.300760 Eh
Thermal correction to Gibbs Free Energy 0.222446 Eh
Sum of electronic and zero-point Energies -1658.079701 Eh
Sum of electronic and thermal Energies -1658.057719 Eh
Sum of electronic and thermal Enthalpies -1658.056775 Eh
Sum of electronic and thermal Free Energies -1658.135089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4178 -1.4030 0.8279 4.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9041 -135.6872 -138.3601 0.0070 0.5702 3.1938

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