GENERAL INFO

Title: 000078292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1566.73556658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7180 2.3469 -1.2930 6.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1836 -110.4052 -123.1952 4.4117 6.8515 -7.2914

JOB |

Energies

Energy Value Units
SCF Done: -1566.73561393 Eh
Zero-point correction 0.375466 Eh
Thermal correction to Energy 0.400009 Eh
Thermal correction to Enthalpy 0.400954 Eh
Thermal correction to Gibbs Free Energy 0.317942 Eh
Sum of electronic and zero-point Energies -1566.360148 Eh
Sum of electronic and thermal Energies -1566.335604 Eh
Sum of electronic and thermal Enthalpies -1566.334660 Eh
Sum of electronic and thermal Free Energies -1566.417672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6020 -1.8867 0.4276 6.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2421 -107.6927 -127.2972 -0.6083 -4.8934 -0.1483

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