GENERAL INFO

Title: 000137392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 F 3 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1705.99132730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9243 -17.4419 0.7125 18.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1860 -71.1658 -166.1646 -34.3869 5.4998 -2.4200

JOB |

Energies

Energy Value Units
SCF Done: -1705.99130548 Eh
Zero-point correction 0.377466 Eh
Thermal correction to Energy 0.404440 Eh
Thermal correction to Enthalpy 0.405384 Eh
Thermal correction to Gibbs Free Energy 0.317987 Eh
Sum of electronic and zero-point Energies -1705.613840 Eh
Sum of electronic and thermal Energies -1705.586865 Eh
Sum of electronic and thermal Enthalpies -1705.585921 Eh
Sum of electronic and thermal Free Energies -1705.673319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7302 14.1185 0.3591 18.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2193 -102.5863 -165.9672 -53.1622 -4.3426 -1.1931

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