GENERAL INFO

Title: 000194849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 6 O 10 P 2 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: -2667.76462595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9112 -5.3184 0.2620 5.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3326 -173.4200 -225.7079 13.1599 4.6213 -7.7026

JOB |

Energies

Energy Value Units
SCF Done: -2667.76453764 Eh
Zero-point correction 0.389641 Eh
Thermal correction to Energy 0.424122 Eh
Thermal correction to Enthalpy 0.425066 Eh
Thermal correction to Gibbs Free Energy 0.319963 Eh
Sum of electronic and zero-point Energies -2667.374897 Eh
Sum of electronic and thermal Energies -2667.340416 Eh
Sum of electronic and thermal Enthalpies -2667.339472 Eh
Sum of electronic and thermal Free Energies -2667.444574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4445 4.0198 -1.0731 5.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9068 -212.2207 -221.9350 -19.2270 11.2614 -12.7145

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