GENERAL INFO

Title: 000063289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 F 1 N 4 O 2 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: -1909.23702407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0244 -0.9479 2.5366 3.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2031 -223.9870 -200.8445 7.3770 1.0838 -23.2424

JOB |

Energies

Energy Value Units
SCF Done: -1909.23681373 Eh
Zero-point correction 0.465777 Eh
Thermal correction to Energy 0.496453 Eh
Thermal correction to Enthalpy 0.497397 Eh
Thermal correction to Gibbs Free Energy 0.399387 Eh
Sum of electronic and zero-point Energies -1908.771037 Eh
Sum of electronic and thermal Energies -1908.740361 Eh
Sum of electronic and thermal Enthalpies -1908.739417 Eh
Sum of electronic and thermal Free Energies -1908.837427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3782 -2.8601 -1.1602 3.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4100 -187.5383 -233.1972 -2.1354 10.4676 12.0861

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