GENERAL INFO

Title: 000228249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N4O3S
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: -1505.88973355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4881 -2.5031 2.0442 3.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8138 -146.2582 -164.0387 -13.9520 6.3084 1.1015

JOB |

Energies

Energy Value Units
SCF Done: -1505.88953415 Eh
Zero-point correction 0.441939 Eh
Thermal correction to Energy 0.469300 Eh
Thermal correction to Enthalpy 0.470245 Eh
Thermal correction to Gibbs Free Energy 0.380705 Eh
Sum of electronic and zero-point Energies -1505.447595 Eh
Sum of electronic and thermal Energies -1505.420234 Eh
Sum of electronic and thermal Enthalpies -1505.419289 Eh
Sum of electronic and thermal Free Energies -1505.508830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7394 -2.8931 1.1247 3.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9949 -146.2953 -161.4155 -14.9737 2.2704 5.2459

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