GENERAL INFO

Title: 000180686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 1 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: -1640.35820729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4166 1.4169 -4.2747 7.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5155 -123.3463 -141.0932 -1.9384 5.3210 -1.0021

JOB |

Energies

Energy Value Units
SCF Done: -1640.35815150 Eh
Zero-point correction 0.343148 Eh
Thermal correction to Energy 0.367257 Eh
Thermal correction to Enthalpy 0.368202 Eh
Thermal correction to Gibbs Free Energy 0.286999 Eh
Sum of electronic and zero-point Energies -1640.015004 Eh
Sum of electronic and thermal Energies -1639.990894 Eh
Sum of electronic and thermal Enthalpies -1639.989950 Eh
Sum of electronic and thermal Free Energies -1640.071153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5652 -1.8466 1.7657 7.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9551 -123.5000 -139.1471 1.8137 -1.8520 1.0557

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