GENERAL INFO

Title: 000243647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N3PS
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: -1452.64198696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8130 -1.5764 -3.0540 3.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6590 -129.2884 -140.6678 2.4786 4.9993 -9.2084

JOB |

Energies

Energy Value Units
SCF Done: -1452.64185743 Eh
Zero-point correction 0.410322 Eh
Thermal correction to Energy 0.431442 Eh
Thermal correction to Enthalpy 0.432387 Eh
Thermal correction to Gibbs Free Energy 0.359449 Eh
Sum of electronic and zero-point Energies -1452.231535 Eh
Sum of electronic and thermal Energies -1452.210415 Eh
Sum of electronic and thermal Enthalpies -1452.209471 Eh
Sum of electronic and thermal Free Energies -1452.282408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7904 -2.0022 -2.7998 3.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5158 -131.3545 -137.2222 2.6733 4.1971 -9.7543

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