GENERAL INFO

Title: 000180140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 1 O 5 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: -1941.34997564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9121 -0.8026 1.0276 7.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6096 -152.4315 -182.6835 0.9305 7.0446 -10.4714

JOB |

Energies

Energy Value Units
SCF Done: -1941.35002254 Eh
Zero-point correction 0.338095 Eh
Thermal correction to Energy 0.364137 Eh
Thermal correction to Enthalpy 0.365081 Eh
Thermal correction to Gibbs Free Energy 0.276871 Eh
Sum of electronic and zero-point Energies -1941.011927 Eh
Sum of electronic and thermal Energies -1940.985886 Eh
Sum of electronic and thermal Enthalpies -1940.984942 Eh
Sum of electronic and thermal Free Energies -1941.073152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9090 1.1064 -0.7264 7.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8654 -149.4966 -185.6930 2.9483 -6.1405 -0.6007

Report data Creative Commons License
This HTML file Creative Commons License