GENERAL INFO

Title: 000184592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 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: -718.617862240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3335 6.6792 2.1316 7.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7876 -89.6971 -88.3027 -17.6937 -6.4473 -5.1216

JOB |

Energies

Energy Value Units
SCF Done: -718.617872341 Eh
Zero-point correction 0.212962 Eh
Thermal correction to Energy 0.226241 Eh
Thermal correction to Enthalpy 0.227185 Eh
Thermal correction to Gibbs Free Energy 0.171687 Eh
Sum of electronic and zero-point Energies -718.404910 Eh
Sum of electronic and thermal Energies -718.391632 Eh
Sum of electronic and thermal Enthalpies -718.390688 Eh
Sum of electronic and thermal Free Energies -718.446185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1248 5.8267 0.2414 7.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9370 -83.4131 -85.5152 12.8656 0.4617 1.6773

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