GENERAL INFO

Title: 000005464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 2 O 7 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: -1364.89815655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3056 -6.8951 4.8054 8.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2119 -126.1412 -124.7726 -14.6504 9.3152 1.7945

JOB |

Energies

Energy Value Units
SCF Done: -1364.89817734 Eh
Zero-point correction 0.239674 Eh
Thermal correction to Energy 0.259015 Eh
Thermal correction to Enthalpy 0.259959 Eh
Thermal correction to Gibbs Free Energy 0.190477 Eh
Sum of electronic and zero-point Energies -1364.658503 Eh
Sum of electronic and thermal Energies -1364.639163 Eh
Sum of electronic and thermal Enthalpies -1364.638218 Eh
Sum of electronic and thermal Free Energies -1364.707700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1502 -7.6457 3.5877 8.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2912 -125.8031 -124.2781 -12.9141 6.0079 1.3467

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