GENERAL INFO

Title: 000091751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 F 3 N 5 O 4 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: -1851.52435071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2898 -2.8977 -2.8208 4.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2303 -152.5351 -178.1938 -24.0529 -11.2630 15.3488

JOB |

Energies

Energy Value Units
SCF Done: -1851.52436118 Eh
Zero-point correction 0.309057 Eh
Thermal correction to Energy 0.337638 Eh
Thermal correction to Enthalpy 0.338582 Eh
Thermal correction to Gibbs Free Energy 0.244071 Eh
Sum of electronic and zero-point Energies -1851.215304 Eh
Sum of electronic and thermal Energies -1851.186724 Eh
Sum of electronic and thermal Enthalpies -1851.185779 Eh
Sum of electronic and thermal Free Energies -1851.280290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0916 2.8626 -2.8699 4.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8121 -153.9310 -178.7208 -25.1866 12.2287 -14.5879

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