GENERAL INFO

Title: 000054048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 F 1 N 2 O 3 P 1 S 2
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: -2003.42919130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8984 0.9165 -3.9945 4.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8973 -155.1821 -150.1770 -14.3203 0.3541 2.7415

JOB |

Energies

Energy Value Units
SCF Done: -2003.42919809 Eh
Zero-point correction 0.330438 Eh
Thermal correction to Energy 0.355376 Eh
Thermal correction to Enthalpy 0.356320 Eh
Thermal correction to Gibbs Free Energy 0.276469 Eh
Sum of electronic and zero-point Energies -2003.098760 Eh
Sum of electronic and thermal Energies -2003.073822 Eh
Sum of electronic and thermal Enthalpies -2003.072878 Eh
Sum of electronic and thermal Free Energies -2003.152729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3986 -1.2060 3.7686 4.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5372 -157.6346 -146.4128 -13.0268 -1.8194 0.0740

Report data Creative Commons License
This HTML file Creative Commons License