GENERAL INFO

Title: 000246848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151387
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: -718.706732414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7172 3.4656 -4.4174 12.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0092 -90.7014 -89.8655 0.3395 3.6311 -1.2010

JOB |

Energies

Energy Value Units
SCF Done: -718.706742626 Eh
Zero-point correction 0.209036 Eh
Thermal correction to Energy 0.224231 Eh
Thermal correction to Enthalpy 0.225175 Eh
Thermal correction to Gibbs Free Energy 0.167275 Eh
Sum of electronic and zero-point Energies -718.497706 Eh
Sum of electronic and thermal Energies -718.482512 Eh
Sum of electronic and thermal Enthalpies -718.481568 Eh
Sum of electronic and thermal Free Energies -718.539468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7183 -2.6111 4.9684 12.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7208 -91.0277 -90.3932 -1.5167 -2.1149 -0.5030

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