GENERAL INFO

Title: 000101543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 2 O 9 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: -1477.11781647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0186 -0.8597 3.7679 7.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4794 -120.7299 -138.9804 9.1757 10.0074 -3.7123

JOB |

Energies

Energy Value Units
SCF Done: -1477.11783220 Eh
Zero-point correction 0.239664 Eh
Thermal correction to Energy 0.261352 Eh
Thermal correction to Enthalpy 0.262296 Eh
Thermal correction to Gibbs Free Energy 0.187095 Eh
Sum of electronic and zero-point Energies -1476.878168 Eh
Sum of electronic and thermal Energies -1476.856480 Eh
Sum of electronic and thermal Enthalpies -1476.855536 Eh
Sum of electronic and thermal Free Energies -1476.930737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9533 1.4622 -3.6854 7.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2268 -121.3831 -140.1243 -9.6303 -8.4198 -3.6487

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