GENERAL INFO

Title: 000215706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15FN2O3S
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: -1450.24115641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0104 3.0243 -1.2608 6.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6480 -154.8141 -124.1535 -4.5581 16.1296 -1.5975

JOB |

Energies

Energy Value Units
SCF Done: -1450.24110217 Eh
Zero-point correction 0.281236 Eh
Thermal correction to Energy 0.302702 Eh
Thermal correction to Enthalpy 0.303647 Eh
Thermal correction to Gibbs Free Energy 0.227673 Eh
Sum of electronic and zero-point Energies -1449.959866 Eh
Sum of electronic and thermal Energies -1449.938400 Eh
Sum of electronic and thermal Enthalpies -1449.937456 Eh
Sum of electronic and thermal Free Energies -1450.013429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8013 3.0227 2.0194 6.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7153 -131.7224 -151.3048 -18.5297 4.4177 -8.5886

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