GENERAL INFO

Title: 000261219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O2
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: -665.766354430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4359 -0.0124 -0.0748 2.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9920 -88.5628 -86.1267 6.3331 6.3396 -5.8182

JOB |

Energies

Energy Value Units
SCF Done: -665.766336115 Eh
Zero-point correction 0.240651 Eh
Thermal correction to Energy 0.253972 Eh
Thermal correction to Enthalpy 0.254916 Eh
Thermal correction to Gibbs Free Energy 0.199112 Eh
Sum of electronic and zero-point Energies -665.525685 Eh
Sum of electronic and thermal Energies -665.512365 Eh
Sum of electronic and thermal Enthalpies -665.511420 Eh
Sum of electronic and thermal Free Energies -665.567224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4328 -0.0811 -0.1155 2.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0764 -92.9557 -81.6350 8.9254 -0.4594 1.7911

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