GENERAL INFO

Title: 000284769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N3O3PS
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: -1755.41605000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7640 0.9817 0.7538 3.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3227 -144.1750 -156.7274 -7.4440 1.9411 -0.7744

JOB |

Energies

Energy Value Units
SCF Done: -1755.41601367 Eh
Zero-point correction 0.449230 Eh
Thermal correction to Energy 0.477775 Eh
Thermal correction to Enthalpy 0.478719 Eh
Thermal correction to Gibbs Free Energy 0.383602 Eh
Sum of electronic and zero-point Energies -1754.966783 Eh
Sum of electronic and thermal Energies -1754.938239 Eh
Sum of electronic and thermal Enthalpies -1754.937295 Eh
Sum of electronic and thermal Free Energies -1755.032412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7772 1.0181 -0.6498 3.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2513 -144.2271 -156.2297 3.8904 1.9567 2.6832

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