GENERAL INFO

Title: 000115254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 2 O 7 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: -1806.92383222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8183 1.8674 0.0953 5.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0971 -152.7723 -145.0232 16.1702 15.2982 1.2991

JOB |

Energies

Energy Value Units
SCF Done: -1806.92382708 Eh
Zero-point correction 0.352104 Eh
Thermal correction to Energy 0.379195 Eh
Thermal correction to Enthalpy 0.380139 Eh
Thermal correction to Gibbs Free Energy 0.293052 Eh
Sum of electronic and zero-point Energies -1806.571723 Eh
Sum of electronic and thermal Energies -1806.544632 Eh
Sum of electronic and thermal Enthalpies -1806.543688 Eh
Sum of electronic and thermal Free Energies -1806.630775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0604 -0.8710 -0.5906 5.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6393 -158.4207 -143.2322 -11.2034 -17.4077 -2.7780

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