GENERAL INFO

Title: 000184591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 O 2
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: -772.685305479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0226 8.3198 1.4380 8.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2399 -101.1591 -94.0422 -20.6305 -13.6984 -5.2798

JOB |

Energies

Energy Value Units
SCF Done: -772.685286071 Eh
Zero-point correction 0.205711 Eh
Thermal correction to Energy 0.219728 Eh
Thermal correction to Enthalpy 0.220672 Eh
Thermal correction to Gibbs Free Energy 0.162178 Eh
Sum of electronic and zero-point Energies -772.479575 Eh
Sum of electronic and thermal Energies -772.465558 Eh
Sum of electronic and thermal Enthalpies -772.464614 Eh
Sum of electronic and thermal Free Energies -772.523108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2431 7.3511 1.8257 8.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2944 -92.3563 -91.2531 15.3059 -2.4154 -2.6395

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