GENERAL INFO

Title: 000216810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N3O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -701.767289939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6347 -0.1850 3.2739 11.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0761 -56.0232 -82.3333 2.8117 6.6370 7.1876

JOB |

Energies

Energy Value Units
SCF Done: -701.767267736 Eh
Zero-point correction 0.212094 Eh
Thermal correction to Energy 0.225674 Eh
Thermal correction to Enthalpy 0.226618 Eh
Thermal correction to Gibbs Free Energy 0.170031 Eh
Sum of electronic and zero-point Energies -701.555174 Eh
Sum of electronic and thermal Energies -701.541594 Eh
Sum of electronic and thermal Enthalpies -701.540650 Eh
Sum of electronic and thermal Free Energies -701.597237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3348 -0.2660 3.2538 10.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7093 -55.6575 -82.3947 3.9173 -5.9222 -7.3625

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