GENERAL INFO

Title: 000241410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146554
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: -1390.83848085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2565 3.4892 1.0605 5.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5899 -135.2001 -142.0067 -6.4160 -11.7537 -2.3268

JOB |

Energies

Energy Value Units
SCF Done: -1390.83847491 Eh
Zero-point correction 0.319451 Eh
Thermal correction to Energy 0.340595 Eh
Thermal correction to Enthalpy 0.341539 Eh
Thermal correction to Gibbs Free Energy 0.267156 Eh
Sum of electronic and zero-point Energies -1390.519024 Eh
Sum of electronic and thermal Energies -1390.497880 Eh
Sum of electronic and thermal Enthalpies -1390.496936 Eh
Sum of electronic and thermal Free Energies -1390.571319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1956 3.5549 -1.0843 5.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3050 -135.3102 -142.0777 6.1658 -11.3169 2.3867

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