GENERAL INFO

Title: 000271923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19FN6O3S
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: -1747.52361611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8892 5.6428 0.9812 7.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9515 -186.1887 -175.0143 -18.0789 -1.9881 -1.5833

JOB |

Energies

Energy Value Units
SCF Done: -1747.52355343 Eh
Zero-point correction 0.356982 Eh
Thermal correction to Energy 0.385240 Eh
Thermal correction to Enthalpy 0.386184 Eh
Thermal correction to Gibbs Free Energy 0.294967 Eh
Sum of electronic and zero-point Energies -1747.166571 Eh
Sum of electronic and thermal Energies -1747.138314 Eh
Sum of electronic and thermal Enthalpies -1747.137369 Eh
Sum of electronic and thermal Free Energies -1747.228586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9622 5.1446 -2.3684 7.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2243 -181.5684 -177.0728 13.6525 -6.5678 4.2778

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