GENERAL INFO

Title: 000005245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 7 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: -1535.97740289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6338 -2.1665 -0.2245 2.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3940 -133.8686 -115.7443 3.6333 -8.2483 1.3717

JOB |

Energies

Energy Value Units
SCF Done: -1535.97746489 Eh
Zero-point correction 0.189786 Eh
Thermal correction to Energy 0.208664 Eh
Thermal correction to Enthalpy 0.209609 Eh
Thermal correction to Gibbs Free Energy 0.143004 Eh
Sum of electronic and zero-point Energies -1535.787679 Eh
Sum of electronic and thermal Energies -1535.768801 Eh
Sum of electronic and thermal Enthalpies -1535.767856 Eh
Sum of electronic and thermal Free Energies -1535.834461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7160 -2.1144 0.0284 2.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0446 -132.4561 -115.3689 -4.7151 -9.9046 -3.1812

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