GENERAL INFO

Title: 000285237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178149
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: -757.912662540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8349 2.5599 -2.7080 3.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8464 -97.2021 -86.5547 11.9589 4.1893 9.1473

JOB |

Energies

Energy Value Units
SCF Done: -757.912658737 Eh
Zero-point correction 0.238432 Eh
Thermal correction to Energy 0.254042 Eh
Thermal correction to Enthalpy 0.254986 Eh
Thermal correction to Gibbs Free Energy 0.195108 Eh
Sum of electronic and zero-point Energies -757.674226 Eh
Sum of electronic and thermal Energies -757.658616 Eh
Sum of electronic and thermal Enthalpies -757.657672 Eh
Sum of electronic and thermal Free Energies -757.717551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0246 -0.5683 -3.6347 3.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4620 -82.6418 -98.4532 12.5509 3.4056 -7.6096

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