GENERAL INFO

Title: 000224589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O
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: -626.328125405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5250 -3.0208 2.0228 3.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4330 -78.4816 -83.7658 9.7360 5.6849 -2.3623

JOB |

Energies

Energy Value Units
SCF Done: -626.328119176 Eh
Zero-point correction 0.197729 Eh
Thermal correction to Energy 0.209914 Eh
Thermal correction to Enthalpy 0.210859 Eh
Thermal correction to Gibbs Free Energy 0.158354 Eh
Sum of electronic and zero-point Energies -626.130391 Eh
Sum of electronic and thermal Energies -626.118205 Eh
Sum of electronic and thermal Enthalpies -626.117261 Eh
Sum of electronic and thermal Free Energies -626.169765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8614 -3.3200 -1.3152 3.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1454 -80.1877 -84.2789 -9.6983 7.1435 2.1797

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