GENERAL INFO

Title: 000154529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1669.41460663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3000 3.0332 2.6529 9.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9171 -169.6811 -158.2088 -9.4433 5.5563 0.7015

JOB |

Energies

Energy Value Units
SCF Done: -1669.41454588 Eh
Zero-point correction 0.341543 Eh
Thermal correction to Energy 0.365952 Eh
Thermal correction to Enthalpy 0.366896 Eh
Thermal correction to Gibbs Free Energy 0.285177 Eh
Sum of electronic and zero-point Energies -1669.073003 Eh
Sum of electronic and thermal Energies -1669.048594 Eh
Sum of electronic and thermal Enthalpies -1669.047650 Eh
Sum of electronic and thermal Free Energies -1669.129369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5822 0.8078 -3.2889 9.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6467 -173.3628 -157.8661 4.2517 3.2679 -1.4658

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