GENERAL INFO

Title: 000161384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 N 1 O 3 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: -1571.15028436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7287 -0.6927 -4.0546 4.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6977 -131.8140 -148.5861 -5.6236 -12.2855 -2.5705

JOB |

Energies

Energy Value Units
SCF Done: -1571.15013539 Eh
Zero-point correction 0.446202 Eh
Thermal correction to Energy 0.473986 Eh
Thermal correction to Enthalpy 0.474930 Eh
Thermal correction to Gibbs Free Energy 0.385087 Eh
Sum of electronic and zero-point Energies -1570.703934 Eh
Sum of electronic and thermal Energies -1570.676150 Eh
Sum of electronic and thermal Enthalpies -1570.675206 Eh
Sum of electronic and thermal Free Energies -1570.765048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0041 0.5949 3.8721 4.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6448 -131.4205 -146.0686 4.9630 11.5766 -1.3341

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