GENERAL INFO

Title: 000189742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 7 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: -1754.22726888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.1350 3.1222 -3.4516 17.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1386 -150.6272 -185.8325 -7.1522 43.5723 -1.1960

JOB |

Energies

Energy Value Units
SCF Done: -1754.22720201 Eh
Zero-point correction 0.314980 Eh
Thermal correction to Energy 0.340494 Eh
Thermal correction to Enthalpy 0.341438 Eh
Thermal correction to Gibbs Free Energy 0.258564 Eh
Sum of electronic and zero-point Energies -1753.912222 Eh
Sum of electronic and thermal Energies -1753.886708 Eh
Sum of electronic and thermal Enthalpies -1753.885764 Eh
Sum of electronic and thermal Free Energies -1753.968638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0934 4.7979 -0.2042 17.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5399 -156.6231 -163.9235 -9.3539 30.2159 -4.6757

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