GENERAL INFO

Title: 000128285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 5 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: -1603.43136345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9618 5.5202 -8.2598 12.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0018 -167.2794 -127.5772 19.7293 -13.6495 12.9569

JOB |

Energies

Energy Value Units
SCF Done: -1603.43134886 Eh
Zero-point correction 0.242685 Eh
Thermal correction to Energy 0.266853 Eh
Thermal correction to Enthalpy 0.267797 Eh
Thermal correction to Gibbs Free Energy 0.187601 Eh
Sum of electronic and zero-point Energies -1603.188664 Eh
Sum of electronic and thermal Energies -1603.164496 Eh
Sum of electronic and thermal Enthalpies -1603.163552 Eh
Sum of electronic and thermal Free Energies -1603.243748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7232 9.7470 -2.7296 12.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1250 -147.8064 -141.7084 32.2285 -2.6004 -12.2131

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