GENERAL INFO

Title: 000229275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141718
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: -718.747585846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3080 3.0893 1.6853 9.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3534 -108.7574 -86.7509 -2.6416 1.1612 -2.3310

JOB |

Energies

Energy Value Units
SCF Done: -718.747571268 Eh
Zero-point correction 0.212598 Eh
Thermal correction to Energy 0.226341 Eh
Thermal correction to Enthalpy 0.227285 Eh
Thermal correction to Gibbs Free Energy 0.171720 Eh
Sum of electronic and zero-point Energies -718.534974 Eh
Sum of electronic and thermal Energies -718.521230 Eh
Sum of electronic and thermal Enthalpies -718.520286 Eh
Sum of electronic and thermal Free Energies -718.575851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3397 2.8866 -1.8768 9.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9433 -108.7398 -86.7999 3.6432 1.0457 3.0377

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