GENERAL INFO

Title: 000279485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17O2PS
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: -1660.71062767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6650 -2.6143 4.7886 5.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9091 -149.2142 -155.0052 10.1618 5.6928 3.0062

JOB |

Energies

Energy Value Units
SCF Done: -1660.71058202 Eh
Zero-point correction 0.312005 Eh
Thermal correction to Energy 0.334099 Eh
Thermal correction to Enthalpy 0.335044 Eh
Thermal correction to Gibbs Free Energy 0.257183 Eh
Sum of electronic and zero-point Energies -1660.398577 Eh
Sum of electronic and thermal Energies -1660.376483 Eh
Sum of electronic and thermal Enthalpies -1660.375538 Eh
Sum of electronic and thermal Free Energies -1660.453399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5920 3.0237 -4.5681 5.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8312 -150.7453 -153.9593 -8.1056 -5.6757 1.6837

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