GENERAL INFO

Title: 000069011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42875
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: -1658.53120665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 0.0182 0.1980 0.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2323 -121.4134 -162.3564 0.0611 -0.8795 -0.1082

JOB |

Energies

Energy Value Units
SCF Done: -1658.53122681 Eh
Zero-point correction 0.280946 Eh
Thermal correction to Energy 0.301226 Eh
Thermal correction to Enthalpy 0.302170 Eh
Thermal correction to Gibbs Free Energy 0.227762 Eh
Sum of electronic and zero-point Energies -1658.250281 Eh
Sum of electronic and thermal Energies -1658.230001 Eh
Sum of electronic and thermal Enthalpies -1658.229057 Eh
Sum of electronic and thermal Free Energies -1658.303465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.0269 0.1982 0.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2389 -121.3968 -162.4051 -0.0859 -0.4639 -0.0230

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