GENERAL INFO

Title: 000194238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 11 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: -2618.57083483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8399 5.1912 4.7083 7.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4952 -203.2537 -195.8711 7.3229 13.7615 2.6131

JOB |

Energies

Energy Value Units
SCF Done: -2618.57053667 Eh
Zero-point correction 0.327686 Eh
Thermal correction to Energy 0.359351 Eh
Thermal correction to Enthalpy 0.360296 Eh
Thermal correction to Gibbs Free Energy 0.265750 Eh
Sum of electronic and zero-point Energies -2618.242851 Eh
Sum of electronic and thermal Energies -2618.211185 Eh
Sum of electronic and thermal Enthalpies -2618.210241 Eh
Sum of electronic and thermal Free Energies -2618.304787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2133 6.5266 2.6786 7.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7122 -186.9337 -203.2235 -9.3989 1.9170 1.5790

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