GENERAL INFO

Title: 000101609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82598
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: -1477.11021448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0315 -2.0856 -3.8158 6.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7608 -109.5037 -138.6954 -11.3048 2.5850 10.1247

JOB |

Energies

Energy Value Units
SCF Done: -1477.11015486 Eh
Zero-point correction 0.239588 Eh
Thermal correction to Energy 0.261510 Eh
Thermal correction to Enthalpy 0.262454 Eh
Thermal correction to Gibbs Free Energy 0.186022 Eh
Sum of electronic and zero-point Energies -1476.870567 Eh
Sum of electronic and thermal Energies -1476.848645 Eh
Sum of electronic and thermal Enthalpies -1476.847700 Eh
Sum of electronic and thermal Free Energies -1476.924133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5480 1.8530 -4.4842 6.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4442 -113.3829 -136.8265 -14.2017 1.8964 -12.6075

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