GENERAL INFO

Title: 000184600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -811.945563242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4323 8.2748 2.3208 9.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6923 -113.3507 -93.6357 -21.6902 -0.4887 -5.4032

JOB |

Energies

Energy Value Units
SCF Done: -811.945529867 Eh
Zero-point correction 0.232662 Eh
Thermal correction to Energy 0.247605 Eh
Thermal correction to Enthalpy 0.248549 Eh
Thermal correction to Gibbs Free Energy 0.188018 Eh
Sum of electronic and zero-point Energies -811.712868 Eh
Sum of electronic and thermal Energies -811.697925 Eh
Sum of electronic and thermal Enthalpies -811.696981 Eh
Sum of electronic and thermal Free Energies -811.757512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3911 -7.9893 0.7875 9.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5061 -109.2378 -93.4595 20.3123 -7.7427 2.6502

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