GENERAL INFO

Title: 000072019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 1 N 3 O 5 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: -1615.38539818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4889 5.0339 -3.2008 6.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6764 -138.4949 -163.7226 29.1551 1.2627 -5.3160

JOB |

Energies

Energy Value Units
SCF Done: -1615.38531277 Eh
Zero-point correction 0.253318 Eh
Thermal correction to Energy 0.276348 Eh
Thermal correction to Enthalpy 0.277292 Eh
Thermal correction to Gibbs Free Energy 0.196051 Eh
Sum of electronic and zero-point Energies -1615.131995 Eh
Sum of electronic and thermal Energies -1615.108964 Eh
Sum of electronic and thermal Enthalpies -1615.108020 Eh
Sum of electronic and thermal Free Energies -1615.189261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5421 -5.7153 -1.5974 6.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9581 -137.8673 -164.1739 27.8054 -9.5063 -2.0981

Report data Creative Commons License
This HTML file Creative Commons License