GENERAL INFO

Title: 000149846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 2 O 6 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: -1402.53675505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1739 -6.2975 -3.1867 8.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6298 -144.0627 -130.7686 -5.5394 4.9007 8.8623

JOB |

Energies

Energy Value Units
SCF Done: -1402.53675967 Eh
Zero-point correction 0.226340 Eh
Thermal correction to Energy 0.246907 Eh
Thermal correction to Enthalpy 0.247852 Eh
Thermal correction to Gibbs Free Energy 0.173285 Eh
Sum of electronic and zero-point Energies -1402.310420 Eh
Sum of electronic and thermal Energies -1402.289852 Eh
Sum of electronic and thermal Enthalpies -1402.288908 Eh
Sum of electronic and thermal Free Energies -1402.363474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1688 6.2145 -3.3518 8.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1874 -146.4330 -130.1140 -4.6277 -4.5507 -7.9021

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