GENERAL INFO

Title: 000003490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 2 O 8 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1325.88128441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0350 10.3481 7.7104 21.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.7033 -153.4989 -139.5460 55.7439 8.8195 -4.9356

JOB |

Energies

Energy Value Units
SCF Done: -1325.88122125 Eh
Zero-point correction 0.220176 Eh
Thermal correction to Energy 0.239152 Eh
Thermal correction to Enthalpy 0.240097 Eh
Thermal correction to Gibbs Free Energy 0.172265 Eh
Sum of electronic and zero-point Energies -1325.661045 Eh
Sum of electronic and thermal Energies -1325.642069 Eh
Sum of electronic and thermal Enthalpies -1325.641125 Eh
Sum of electronic and thermal Free Energies -1325.708956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1106 5.0987 1.9562 18.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.5133 -137.5866 -131.3538 6.3070 -10.8898 1.8301

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