GENERAL INFO

Title: 000068690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 F 3 N 3 O 3 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: -1665.80513142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0964 -1.6870 -3.8556 5.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6742 -135.3235 -155.0150 13.9460 -8.3692 3.8948

JOB |

Energies

Energy Value Units
SCF Done: -1665.80507103 Eh
Zero-point correction 0.273119 Eh
Thermal correction to Energy 0.296683 Eh
Thermal correction to Enthalpy 0.297628 Eh
Thermal correction to Gibbs Free Energy 0.217569 Eh
Sum of electronic and zero-point Energies -1665.531952 Eh
Sum of electronic and thermal Energies -1665.508388 Eh
Sum of electronic and thermal Enthalpies -1665.507443 Eh
Sum of electronic and thermal Free Energies -1665.587502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3009 1.2159 -4.5310 5.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4298 -152.3172 -151.3745 27.2505 -3.2513 -6.4839

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