GENERAL INFO

Title: 000227587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O2
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: -718.757300861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6919 -5.4735 -0.1398 5.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2384 -94.3523 -82.8360 -28.2339 7.6869 3.6044

JOB |

Energies

Energy Value Units
SCF Done: -718.757321546 Eh
Zero-point correction 0.214221 Eh
Thermal correction to Energy 0.227898 Eh
Thermal correction to Enthalpy 0.228842 Eh
Thermal correction to Gibbs Free Energy 0.172660 Eh
Sum of electronic and zero-point Energies -718.543101 Eh
Sum of electronic and thermal Energies -718.529424 Eh
Sum of electronic and thermal Enthalpies -718.528480 Eh
Sum of electronic and thermal Free Energies -718.584662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1791 -5.6076 0.0466 5.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6445 -90.0013 -84.5977 -29.4822 9.4402 5.3547

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