GENERAL INFO

Title: 000254697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O
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: -643.570112499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5369 5.7382 1.8886 11.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7301 -65.9438 -85.6614 -10.6575 -2.6434 1.4196

JOB |

Energies

Energy Value Units
SCF Done: -643.570111800 Eh
Zero-point correction 0.207277 Eh
Thermal correction to Energy 0.220953 Eh
Thermal correction to Enthalpy 0.221897 Eh
Thermal correction to Gibbs Free Energy 0.166251 Eh
Sum of electronic and zero-point Energies -643.362835 Eh
Sum of electronic and thermal Energies -643.349159 Eh
Sum of electronic and thermal Enthalpies -643.348215 Eh
Sum of electronic and thermal Free Energies -643.403861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5388 5.7331 -1.8944 11.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3997 -67.0194 -85.5796 12.3178 -2.8733 -1.5093

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