GENERAL INFO

Title: 000186784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1647.27652946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2088 -0.2440 -2.3438 2.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8892 -136.0803 -162.4378 2.6085 -9.9274 -1.3823

JOB |

Energies

Energy Value Units
SCF Done: -1647.27641150 Eh
Zero-point correction 0.463835 Eh
Thermal correction to Energy 0.488974 Eh
Thermal correction to Enthalpy 0.489918 Eh
Thermal correction to Gibbs Free Energy 0.407127 Eh
Sum of electronic and zero-point Energies -1646.812577 Eh
Sum of electronic and thermal Energies -1646.787438 Eh
Sum of electronic and thermal Enthalpies -1646.786493 Eh
Sum of electronic and thermal Free Energies -1646.869284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3546 0.0470 -2.2751 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9643 -135.8962 -160.3048 3.3945 10.1072 -0.7231

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