GENERAL INFO

Title: 000280535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26FN7O4S
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: -1995.69799512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2448 -1.3268 2.1148 4.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.2636 -196.8720 -209.3537 -9.7146 -6.1745 5.9061

JOB |

Energies

Energy Value Units
SCF Done: -1995.69798631 Eh
Zero-point correction 0.461488 Eh
Thermal correction to Energy 0.496559 Eh
Thermal correction to Enthalpy 0.497503 Eh
Thermal correction to Gibbs Free Energy 0.388286 Eh
Sum of electronic and zero-point Energies -1995.236499 Eh
Sum of electronic and thermal Energies -1995.201428 Eh
Sum of electronic and thermal Enthalpies -1995.200483 Eh
Sum of electronic and thermal Free Energies -1995.309700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2919 0.0689 -2.4129 4.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.6542 -194.8620 -211.0360 11.0907 4.0845 -2.7993

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