GENERAL INFO

Title: 000198315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 2 O 4 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: -1774.09881010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5288 1.1685 1.3816 3.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5485 -144.1674 -165.4374 10.2275 0.9748 5.0253

JOB |

Energies

Energy Value Units
SCF Done: -1774.09864653 Eh
Zero-point correction 0.415644 Eh
Thermal correction to Energy 0.443293 Eh
Thermal correction to Enthalpy 0.444237 Eh
Thermal correction to Gibbs Free Energy 0.353482 Eh
Sum of electronic and zero-point Energies -1773.683002 Eh
Sum of electronic and thermal Energies -1773.655353 Eh
Sum of electronic and thermal Enthalpies -1773.654409 Eh
Sum of electronic and thermal Free Energies -1773.745164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4347 -1.6485 -1.0073 3.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4287 -144.8108 -166.4061 -9.0957 0.0582 1.6784

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