GENERAL INFO

Title: 000238943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O3
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: -793.910278590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2100 0.0125 8.8668 9.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9759 -82.6669 -83.8686 0.0147 -11.7786 -0.0123

JOB |

Energies

Energy Value Units
SCF Done: -793.910280008 Eh
Zero-point correction 0.215940 Eh
Thermal correction to Energy 0.231246 Eh
Thermal correction to Enthalpy 0.232191 Eh
Thermal correction to Gibbs Free Energy 0.172827 Eh
Sum of electronic and zero-point Energies -793.694340 Eh
Sum of electronic and thermal Energies -793.679034 Eh
Sum of electronic and thermal Enthalpies -793.678089 Eh
Sum of electronic and thermal Free Energies -793.737453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6970 -0.0302 8.6749 9.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2216 -82.6662 -83.8433 -0.0047 10.5708 0.0243

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