GENERAL INFO

Title: 000031574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 2 O 5 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: -1769.54023341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3223 3.8040 0.4338 3.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7622 -134.1947 -162.0028 18.6966 6.2462 1.1354

JOB |

Energies

Energy Value Units
SCF Done: -1769.54019781 Eh
Zero-point correction 0.339304 Eh
Thermal correction to Energy 0.367119 Eh
Thermal correction to Enthalpy 0.368063 Eh
Thermal correction to Gibbs Free Energy 0.273544 Eh
Sum of electronic and zero-point Energies -1769.200894 Eh
Sum of electronic and thermal Energies -1769.173079 Eh
Sum of electronic and thermal Enthalpies -1769.172135 Eh
Sum of electronic and thermal Free Energies -1769.266654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2979 3.8164 0.3305 3.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9537 -134.4109 -161.8101 20.0533 7.2521 0.5940

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