GENERAL INFO

Title: 000114265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 F 3 N 1 O 3 S 2
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: -1878.28750071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2407 -1.6739 0.4129 2.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5806 -149.8212 -150.2950 36.0731 6.9090 -0.2867

JOB |

Energies

Energy Value Units
SCF Done: -1878.28744763 Eh
Zero-point correction 0.253580 Eh
Thermal correction to Energy 0.275403 Eh
Thermal correction to Enthalpy 0.276347 Eh
Thermal correction to Gibbs Free Energy 0.201736 Eh
Sum of electronic and zero-point Energies -1878.033867 Eh
Sum of electronic and thermal Energies -1878.012045 Eh
Sum of electronic and thermal Enthalpies -1878.011100 Eh
Sum of electronic and thermal Free Energies -1878.085711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6340 -0.8666 -0.5559 2.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2563 -130.1302 -150.2587 -21.2137 3.7668 -0.0733

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