GENERAL INFO

Title: 000243953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18FN5O4S
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: -1729.44562456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3114 -5.9836 -3.1370 6.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3408 -158.2943 -172.9169 -13.3855 7.6540 9.0061

JOB |

Energies

Energy Value Units
SCF Done: -1729.44557506 Eh
Zero-point correction 0.342609 Eh
Thermal correction to Energy 0.368722 Eh
Thermal correction to Enthalpy 0.369667 Eh
Thermal correction to Gibbs Free Energy 0.280959 Eh
Sum of electronic and zero-point Energies -1729.102966 Eh
Sum of electronic and thermal Energies -1729.076853 Eh
Sum of electronic and thermal Enthalpies -1729.075908 Eh
Sum of electronic and thermal Free Energies -1729.164616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7294 4.2325 -5.1438 6.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3746 -166.8199 -163.2465 -3.0623 -16.5302 -12.0303

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