GENERAL INFO

Title: 000034332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 1 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: -1676.21300010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3825 0.4277 0.4380 1.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9972 -123.8171 -152.6286 4.9484 -5.6424 2.7522

JOB |

Energies

Energy Value Units
SCF Done: -1676.21286662 Eh
Zero-point correction 0.317486 Eh
Thermal correction to Energy 0.342979 Eh
Thermal correction to Enthalpy 0.343923 Eh
Thermal correction to Gibbs Free Energy 0.259237 Eh
Sum of electronic and zero-point Energies -1675.895380 Eh
Sum of electronic and thermal Energies -1675.869888 Eh
Sum of electronic and thermal Enthalpies -1675.868944 Eh
Sum of electronic and thermal Free Energies -1675.953630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3879 0.2697 0.5398 1.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4626 -123.5047 -151.3778 7.0988 -7.3527 4.3812

Report data Creative Commons License
This HTML file Creative Commons License