GENERAL INFO

Title: 000264719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N4OS
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: -1316.28521124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4530 0.6633 1.4450 1.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9997 -146.2896 -142.7676 -6.4747 13.6579 1.1136

JOB |

Energies

Energy Value Units
SCF Done: -1316.28517219 Eh
Zero-point correction 0.403532 Eh
Thermal correction to Energy 0.428042 Eh
Thermal correction to Enthalpy 0.428986 Eh
Thermal correction to Gibbs Free Energy 0.343408 Eh
Sum of electronic and zero-point Energies -1315.881640 Eh
Sum of electronic and thermal Energies -1315.857130 Eh
Sum of electronic and thermal Enthalpies -1315.856186 Eh
Sum of electronic and thermal Free Energies -1315.941765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4425 0.5277 -1.5031 1.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9770 -146.4089 -142.7915 7.5955 13.2000 -0.9383

Report data Creative Commons License
This HTML file Creative Commons License