GENERAL INFO

Title: 000247985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O2
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: -757.946794082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0200 -1.7684 7.8635 9.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3731 -93.8302 -107.7614 10.8671 2.7972 3.8448

JOB |

Energies

Energy Value Units
SCF Done: -757.946768305 Eh
Zero-point correction 0.236224 Eh
Thermal correction to Energy 0.253895 Eh
Thermal correction to Enthalpy 0.254840 Eh
Thermal correction to Gibbs Free Energy 0.189454 Eh
Sum of electronic and zero-point Energies -757.710545 Eh
Sum of electronic and thermal Energies -757.692873 Eh
Sum of electronic and thermal Enthalpies -757.691929 Eh
Sum of electronic and thermal Free Energies -757.757314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8419 -2.8058 -6.2548 9.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1290 -100.7362 -111.4213 -6.8119 -7.3845 -0.0334

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