GENERAL INFO

Title: 000127498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 5 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: -1453.19148194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4122 0.3408 -4.8343 5.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5710 -130.3348 -134.6149 7.3349 -12.6076 0.0755

JOB |

Energies

Energy Value Units
SCF Done: -1453.19142591 Eh
Zero-point correction 0.240230 Eh
Thermal correction to Energy 0.260461 Eh
Thermal correction to Enthalpy 0.261405 Eh
Thermal correction to Gibbs Free Energy 0.190171 Eh
Sum of electronic and zero-point Energies -1452.951195 Eh
Sum of electronic and thermal Energies -1452.930965 Eh
Sum of electronic and thermal Enthalpies -1452.930021 Eh
Sum of electronic and thermal Free Energies -1453.001255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2706 1.3880 -4.7142 5.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0086 -128.0552 -133.9195 8.9444 -9.8579 -1.3043

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