GENERAL INFO

Title: 000003993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 9 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: -1779.54690168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8051 4.0547 -3.6174 7.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4827 -129.4254 -140.8678 17.6587 21.7624 -4.4753

JOB |

Energies

Energy Value Units
SCF Done: -1779.54688754 Eh
Zero-point correction 0.220239 Eh
Thermal correction to Energy 0.243763 Eh
Thermal correction to Enthalpy 0.244707 Eh
Thermal correction to Gibbs Free Energy 0.163917 Eh
Sum of electronic and zero-point Energies -1779.326648 Eh
Sum of electronic and thermal Energies -1779.303124 Eh
Sum of electronic and thermal Enthalpies -1779.302180 Eh
Sum of electronic and thermal Free Energies -1779.382971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9332 -3.2539 -4.1747 7.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2960 -124.8510 -137.9202 16.5553 -18.2373 1.6482

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