GENERAL INFO

Title: 000161258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 2 O 13 P 3 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: -2898.51308786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0177 -3.8753 0.5914 4.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0606 -181.4775 -209.2388 30.3673 2.6832 4.9288

JOB |

Energies

Energy Value Units
SCF Done: -2898.51304555 Eh
Zero-point correction 0.307288 Eh
Thermal correction to Energy 0.339273 Eh
Thermal correction to Enthalpy 0.340217 Eh
Thermal correction to Gibbs Free Energy 0.241730 Eh
Sum of electronic and zero-point Energies -2898.205758 Eh
Sum of electronic and thermal Energies -2898.173773 Eh
Sum of electronic and thermal Enthalpies -2898.172828 Eh
Sum of electronic and thermal Free Energies -2898.271315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9949 2.9992 2.5447 4.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5263 -200.4528 -192.1105 -16.3415 -29.1927 12.9417

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