GENERAL INFO

Title: 000006131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1457.25763620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8571 -5.2845 2.7299 6.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9286 -124.5968 -131.8906 23.0999 14.2931 -7.8794

JOB |

Energies

Energy Value Units
SCF Done: -1457.25758571 Eh
Zero-point correction 0.252630 Eh
Thermal correction to Energy 0.274013 Eh
Thermal correction to Enthalpy 0.274957 Eh
Thermal correction to Gibbs Free Energy 0.198554 Eh
Sum of electronic and zero-point Energies -1457.004956 Eh
Sum of electronic and thermal Energies -1456.983573 Eh
Sum of electronic and thermal Enthalpies -1456.982629 Eh
Sum of electronic and thermal Free Energies -1457.059032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4369 -4.9993 2.5964 6.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3562 -120.5786 -133.2832 24.7479 13.8004 -6.0747

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