GENERAL INFO

Title: 000080094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 N 1 O 6 P 2
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: -1387.12392128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9641 0.6537 2.8405 4.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9534 -89.0657 -99.9154 -12.7503 -5.5814 -4.3559

JOB |

Energies

Energy Value Units
SCF Done: -1387.12386176 Eh
Zero-point correction 0.218797 Eh
Thermal correction to Energy 0.237912 Eh
Thermal correction to Enthalpy 0.238857 Eh
Thermal correction to Gibbs Free Energy 0.171245 Eh
Sum of electronic and zero-point Energies -1386.905064 Eh
Sum of electronic and thermal Energies -1386.885949 Eh
Sum of electronic and thermal Enthalpies -1386.885005 Eh
Sum of electronic and thermal Free Energies -1386.952616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4267 1.6588 3.1162 4.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7524 -106.5371 -98.9007 -18.9482 4.8735 5.4932

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