GENERAL INFO

Title: 000274738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22FN5O4S
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: -1883.95022129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2223 1.9509 -2.8184 7.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.0807 -192.5756 -197.3021 -20.1431 -5.2206 -0.5980

JOB |

Energies

Energy Value Units
SCF Done: -1883.95020971 Eh
Zero-point correction 0.407313 Eh
Thermal correction to Energy 0.438980 Eh
Thermal correction to Enthalpy 0.439924 Eh
Thermal correction to Gibbs Free Energy 0.338697 Eh
Sum of electronic and zero-point Energies -1883.542897 Eh
Sum of electronic and thermal Energies -1883.511230 Eh
Sum of electronic and thermal Enthalpies -1883.510285 Eh
Sum of electronic and thermal Free Energies -1883.611513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1726 -3.5327 -0.0196 7.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.0963 -195.1273 -194.0618 7.5047 16.3125 2.5944

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