GENERAL INFO

Title: 000000968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 2 O 11 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: -1665.48598263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7264 -5.4813 2.7045 9.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2337 -151.0889 -140.9726 -13.5864 -9.1429 1.9343

JOB |

Energies

Energy Value Units
SCF Done: -1665.48601310 Eh
Zero-point correction 0.255051 Eh
Thermal correction to Energy 0.278528 Eh
Thermal correction to Enthalpy 0.279472 Eh
Thermal correction to Gibbs Free Energy 0.201516 Eh
Sum of electronic and zero-point Energies -1665.230962 Eh
Sum of electronic and thermal Energies -1665.207485 Eh
Sum of electronic and thermal Enthalpies -1665.206541 Eh
Sum of electronic and thermal Free Energies -1665.284497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0779 5.3284 1.8490 9.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4349 -153.0749 -140.5190 -16.2996 9.8570 -0.2632

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