GENERAL INFO

Title: 000178605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 2 O 1 P 1 S 1
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: -1473.70430488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6065 4.1128 -2.3912 4.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7129 -130.3934 -137.4339 -0.7664 -1.0520 7.4540

JOB |

Energies

Energy Value Units
SCF Done: -1473.70417376 Eh
Zero-point correction 0.415715 Eh
Thermal correction to Energy 0.438341 Eh
Thermal correction to Enthalpy 0.439285 Eh
Thermal correction to Gibbs Free Energy 0.363796 Eh
Sum of electronic and zero-point Energies -1473.288458 Eh
Sum of electronic and thermal Energies -1473.265833 Eh
Sum of electronic and thermal Enthalpies -1473.264888 Eh
Sum of electronic and thermal Free Energies -1473.340378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0770 4.1342 -2.4310 4.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5831 -131.0354 -137.6231 -0.1533 -1.5947 7.3611

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