GENERAL INFO

Title: 000247250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N8O2S
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: -1725.41489564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4112 3.1816 6.8803 12.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0874 -173.3286 -158.2314 12.1709 12.7132 -16.0266

JOB |

Energies

Energy Value Units
SCF Done: -1725.41486279 Eh
Zero-point correction 0.471430 Eh
Thermal correction to Energy 0.500757 Eh
Thermal correction to Enthalpy 0.501701 Eh
Thermal correction to Gibbs Free Energy 0.408289 Eh
Sum of electronic and zero-point Energies -1724.943433 Eh
Sum of electronic and thermal Energies -1724.914106 Eh
Sum of electronic and thermal Enthalpies -1724.913162 Eh
Sum of electronic and thermal Free Energies -1725.006573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0762 -2.1738 6.3059 12.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8543 -153.1562 -174.5375 -0.3289 13.5468 -11.9800

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