GENERAL INFO

Title: 000186142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -1568.76373835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2395 -0.7671 -3.5690 3.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2526 -129.9395 -144.1397 -4.1819 -7.2060 -5.8249

JOB |

Energies

Energy Value Units
SCF Done: -1568.76368170 Eh
Zero-point correction 0.409659 Eh
Thermal correction to Energy 0.433520 Eh
Thermal correction to Enthalpy 0.434464 Eh
Thermal correction to Gibbs Free Energy 0.353182 Eh
Sum of electronic and zero-point Energies -1568.354023 Eh
Sum of electronic and thermal Energies -1568.330162 Eh
Sum of electronic and thermal Enthalpies -1568.329218 Eh
Sum of electronic and thermal Free Energies -1568.410499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4829 -0.4151 3.6026 3.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4696 -129.8044 -144.0885 4.0720 -7.3252 5.2905

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