GENERAL INFO

Title: 000275075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21FN6O3S2
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: -2222.84058903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0329 -1.5821 -3.1773 4.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7146 -201.4922 -212.1926 -28.5319 -25.0504 0.7423

JOB |

Energies

Energy Value Units
SCF Done: -2222.84049752 Eh
Zero-point correction 0.393528 Eh
Thermal correction to Energy 0.424896 Eh
Thermal correction to Enthalpy 0.425840 Eh
Thermal correction to Gibbs Free Energy 0.325293 Eh
Sum of electronic and zero-point Energies -2222.446969 Eh
Sum of electronic and thermal Energies -2222.415602 Eh
Sum of electronic and thermal Enthalpies -2222.414658 Eh
Sum of electronic and thermal Free Energies -2222.515204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2772 0.6697 3.2568 4.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6655 -204.3162 -203.6262 19.9942 29.8116 4.4410

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