GENERAL INFO

Title: 000289379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16FNO4S
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: -1509.35214870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6017 -3.8504 0.2721 8.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3842 -127.8894 -149.5465 8.3804 3.6933 -0.1588

JOB |

Energies

Energy Value Units
SCF Done: -1509.35216262 Eh
Zero-point correction 0.295968 Eh
Thermal correction to Energy 0.319486 Eh
Thermal correction to Enthalpy 0.320430 Eh
Thermal correction to Gibbs Free Energy 0.239210 Eh
Sum of electronic and zero-point Energies -1509.056195 Eh
Sum of electronic and thermal Energies -1509.032677 Eh
Sum of electronic and thermal Enthalpies -1509.031732 Eh
Sum of electronic and thermal Free Energies -1509.112952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7960 -3.4083 -0.5455 8.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5879 -126.1061 -149.5045 -2.3770 2.8208 1.5552

Report data Creative Commons License
This HTML file Creative Commons License