GENERAL INFO

Title: 000266141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22NO2PS
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: -1908.44888816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9089 0.0538 -4.5222 5.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9224 -175.7342 -183.8861 2.8249 -17.0160 -1.9053

JOB |

Energies

Energy Value Units
SCF Done: -1908.44867523 Eh
Zero-point correction 0.396757 Eh
Thermal correction to Energy 0.424349 Eh
Thermal correction to Enthalpy 0.425293 Eh
Thermal correction to Gibbs Free Energy 0.335076 Eh
Sum of electronic and zero-point Energies -1908.051918 Eh
Sum of electronic and thermal Energies -1908.024327 Eh
Sum of electronic and thermal Enthalpies -1908.023383 Eh
Sum of electronic and thermal Free Energies -1908.113599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9865 -5.1773 0.0500 5.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0082 -186.6629 -176.0718 9.6164 2.8198 -1.7340

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