GENERAL INFO

Title: 000256645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N4S
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: -1280.40102430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5495 0.8739 -0.0351 2.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4909 -149.0109 -142.8977 5.4822 -0.1521 -1.6135

JOB |

Energies

Energy Value Units
SCF Done: -1280.40093249 Eh
Zero-point correction 0.426572 Eh
Thermal correction to Energy 0.450062 Eh
Thermal correction to Enthalpy 0.451006 Eh
Thermal correction to Gibbs Free Energy 0.369607 Eh
Sum of electronic and zero-point Energies -1279.974360 Eh
Sum of electronic and thermal Energies -1279.950871 Eh
Sum of electronic and thermal Enthalpies -1279.949927 Eh
Sum of electronic and thermal Free Energies -1280.031325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5505 -0.8666 -0.0821 2.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5445 -148.3856 -143.4058 -5.2257 -0.3853 -2.3141

Report data Creative Commons License
This HTML file Creative Commons License