GENERAL INFO

Title: 000243162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20FN5S
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: -1430.08740976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5445 2.6425 -1.2588 3.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3358 -142.1345 -149.5969 2.3446 -6.5738 -0.0612

JOB |

Energies

Energy Value Units
SCF Done: -1430.08731408 Eh
Zero-point correction 0.347372 Eh
Thermal correction to Energy 0.369111 Eh
Thermal correction to Enthalpy 0.370055 Eh
Thermal correction to Gibbs Free Energy 0.294237 Eh
Sum of electronic and zero-point Energies -1429.739942 Eh
Sum of electronic and thermal Energies -1429.718204 Eh
Sum of electronic and thermal Enthalpies -1429.717259 Eh
Sum of electronic and thermal Free Energies -1429.793077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5436 2.4687 -1.5724 3.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7805 -142.2251 -149.3237 1.4826 -7.1575 -1.0497

Report data Creative Commons License
This HTML file Creative Commons License