GENERAL INFO

Title: 000261253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16NO2PS
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: -1524.52643046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7435 -4.7292 0.5495 5.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9999 -133.7070 -135.2180 1.7579 2.8694 6.2817

JOB |

Energies

Energy Value Units
SCF Done: -1524.52650435 Eh
Zero-point correction 0.274563 Eh
Thermal correction to Energy 0.295188 Eh
Thermal correction to Enthalpy 0.296132 Eh
Thermal correction to Gibbs Free Energy 0.221421 Eh
Sum of electronic and zero-point Energies -1524.251942 Eh
Sum of electronic and thermal Energies -1524.231317 Eh
Sum of electronic and thermal Enthalpies -1524.230373 Eh
Sum of electronic and thermal Free Energies -1524.305083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7550 4.7300 0.5118 5.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1475 -134.9846 -132.7610 -1.4626 -2.8239 5.5531

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