GENERAL INFO

Title: 000232521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O2
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: -703.872049619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5561 1.8458 -0.0144 1.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9213 -95.6918 -89.7335 1.1446 0.0438 0.0512

JOB |

Energies

Energy Value Units
SCF Done: -703.872052226 Eh
Zero-point correction 0.244453 Eh
Thermal correction to Energy 0.260098 Eh
Thermal correction to Enthalpy 0.261042 Eh
Thermal correction to Gibbs Free Energy 0.198523 Eh
Sum of electronic and zero-point Energies -703.627599 Eh
Sum of electronic and thermal Energies -703.611954 Eh
Sum of electronic and thermal Enthalpies -703.611010 Eh
Sum of electronic and thermal Free Energies -703.673529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5457 -1.8490 0.0018 1.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6338 -95.5373 -89.7332 1.8875 -0.0138 0.0015

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