GENERAL INFO

Title: 000260576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159400
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: -718.656443904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9955 -4.6238 -0.2301 5.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7292 -77.3834 -90.5653 0.9864 -0.5103 1.2167

JOB |

Energies

Energy Value Units
SCF Done: -718.656430827 Eh
Zero-point correction 0.209059 Eh
Thermal correction to Energy 0.224622 Eh
Thermal correction to Enthalpy 0.225566 Eh
Thermal correction to Gibbs Free Energy 0.164239 Eh
Sum of electronic and zero-point Energies -718.447372 Eh
Sum of electronic and thermal Energies -718.431809 Eh
Sum of electronic and thermal Enthalpies -718.430865 Eh
Sum of electronic and thermal Free Energies -718.492192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1142 4.5761 0.0575 5.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5380 -77.8368 -90.5900 0.2137 0.8371 -0.3512

Report data Creative Commons License
This HTML file Creative Commons License