GENERAL INFO

Title: 000000987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1283
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: -1806.92595815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5204 6.6998 0.7815 6.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8160 -150.0643 -129.8560 -8.1598 -2.2114 2.4923

JOB |

Energies

Energy Value Units
SCF Done: -1806.92590201 Eh
Zero-point correction 0.352139 Eh
Thermal correction to Energy 0.379604 Eh
Thermal correction to Enthalpy 0.380548 Eh
Thermal correction to Gibbs Free Energy 0.292313 Eh
Sum of electronic and zero-point Energies -1806.573763 Eh
Sum of electronic and thermal Energies -1806.546298 Eh
Sum of electronic and thermal Enthalpies -1806.545354 Eh
Sum of electronic and thermal Free Energies -1806.633589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2730 6.7456 -0.4283 6.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7727 -152.0105 -131.8182 -11.5689 -3.7145 4.6721

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