GENERAL INFO

Title: 000190422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -733.440834168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3702 -6.7041 3.2044 9.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8631 -89.5527 -91.0937 1.4604 -0.3984 -0.5662

JOB |

Energies

Energy Value Units
SCF Done: -733.440803814 Eh
Zero-point correction 0.175292 Eh
Thermal correction to Energy 0.189499 Eh
Thermal correction to Enthalpy 0.190443 Eh
Thermal correction to Gibbs Free Energy 0.131438 Eh
Sum of electronic and zero-point Energies -733.265512 Eh
Sum of electronic and thermal Energies -733.251305 Eh
Sum of electronic and thermal Enthalpies -733.250361 Eh
Sum of electronic and thermal Free Energies -733.309365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7259 6.0079 -0.0696 9.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1419 -85.5865 -91.2140 -9.1004 -1.3525 0.2297

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