GENERAL INFO

Title: 000129803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 5 O 4
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: -925.466392272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7571 0.9915 -1.3549 1.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8461 -114.4445 -109.2689 -28.0017 -2.0621 5.1582

JOB |

Energies

Energy Value Units
SCF Done: -925.466392580 Eh
Zero-point correction 0.257679 Eh
Thermal correction to Energy 0.275770 Eh
Thermal correction to Enthalpy 0.276714 Eh
Thermal correction to Gibbs Free Energy 0.212287 Eh
Sum of electronic and zero-point Energies -925.208714 Eh
Sum of electronic and thermal Energies -925.190623 Eh
Sum of electronic and thermal Enthalpies -925.189678 Eh
Sum of electronic and thermal Free Energies -925.254106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7525 1.0255 1.3318 1.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2319 -116.2723 -109.1190 26.7727 -2.1431 -4.3476

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