GENERAL INFO

Title: 000241898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18FN5S
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: -1390.83750340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3375 -2.6146 -1.2042 3.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0573 -135.0402 -143.5042 -1.9348 -3.2667 -0.0570

JOB |

Energies

Energy Value Units
SCF Done: -1390.83745118 Eh
Zero-point correction 0.319807 Eh
Thermal correction to Energy 0.341121 Eh
Thermal correction to Enthalpy 0.342065 Eh
Thermal correction to Gibbs Free Energy 0.265813 Eh
Sum of electronic and zero-point Energies -1390.517644 Eh
Sum of electronic and thermal Energies -1390.496330 Eh
Sum of electronic and thermal Enthalpies -1390.495386 Eh
Sum of electronic and thermal Free Energies -1390.571638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3249 2.1466 -1.9318 3.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3550 -135.7083 -142.7189 -0.8965 3.6435 -2.4110

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