GENERAL INFO

Title: 000268712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29N2O2PS
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: -1548.88020577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1374 -0.0558 1.1110 3.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7002 -134.1897 -143.2534 -0.6021 -12.7401 -4.8679

JOB |

Energies

Energy Value Units
SCF Done: -1548.88019514 Eh
Zero-point correction 0.417652 Eh
Thermal correction to Energy 0.441719 Eh
Thermal correction to Enthalpy 0.442663 Eh
Thermal correction to Gibbs Free Energy 0.362241 Eh
Sum of electronic and zero-point Energies -1548.462543 Eh
Sum of electronic and thermal Energies -1548.438476 Eh
Sum of electronic and thermal Enthalpies -1548.437532 Eh
Sum of electronic and thermal Free Energies -1548.517954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1102 0.1542 -1.1737 3.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9425 -135.0980 -142.2819 1.9685 12.0821 -4.8454

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