GENERAL INFO

Title: 000188960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 8 P 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: -1233.68766048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1503 0.1516 -1.8632 6.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3164 -100.0346 -106.7023 2.2280 8.9084 4.6080

JOB |

Energies

Energy Value Units
SCF Done: -1233.68753414 Eh
Zero-point correction 0.225213 Eh
Thermal correction to Energy 0.243236 Eh
Thermal correction to Enthalpy 0.244180 Eh
Thermal correction to Gibbs Free Energy 0.180145 Eh
Sum of electronic and zero-point Energies -1233.462321 Eh
Sum of electronic and thermal Energies -1233.444298 Eh
Sum of electronic and thermal Enthalpies -1233.443354 Eh
Sum of electronic and thermal Free Energies -1233.507390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2050 1.1808 -1.1930 6.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5482 -100.5358 -104.8418 2.5937 -8.2841 -2.8448

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