GENERAL INFO

Title: 000256417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N4S
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: -1201.89869325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2884 -0.8253 -0.1298 2.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8169 -136.8521 -129.4910 -3.7387 0.0678 0.3014

JOB |

Energies

Energy Value Units
SCF Done: -1201.89868191 Eh
Zero-point correction 0.371209 Eh
Thermal correction to Energy 0.393482 Eh
Thermal correction to Enthalpy 0.394426 Eh
Thermal correction to Gibbs Free Energy 0.315209 Eh
Sum of electronic and zero-point Energies -1201.527473 Eh
Sum of electronic and thermal Energies -1201.505200 Eh
Sum of electronic and thermal Enthalpies -1201.504256 Eh
Sum of electronic and thermal Free Energies -1201.583473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2859 0.8386 0.0843 2.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7669 -136.6904 -129.5473 3.1922 -0.2025 0.6811

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