GENERAL INFO

Title: 000210338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 F 1 N 1 O 5 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: -1870.66469559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9607 3.1968 -1.0473 6.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7569 -157.2303 -146.8795 -8.9159 -14.8738 7.0668

JOB |

Energies

Energy Value Units
SCF Done: -1870.66469997 Eh
Zero-point correction 0.326985 Eh
Thermal correction to Energy 0.353080 Eh
Thermal correction to Enthalpy 0.354024 Eh
Thermal correction to Gibbs Free Energy 0.264511 Eh
Sum of electronic and zero-point Energies -1870.337715 Eh
Sum of electronic and thermal Energies -1870.311620 Eh
Sum of electronic and thermal Enthalpies -1870.310676 Eh
Sum of electronic and thermal Free Energies -1870.400189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9930 -3.1312 1.0616 6.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5848 -157.5870 -146.9547 11.3184 14.0513 7.1023

Report data Creative Commons License
This HTML file Creative Commons License