GENERAL INFO

Title: 000066657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 1
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: -626.325802088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3296 4.2370 -0.2235 4.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0192 -81.9349 -85.5163 0.0915 0.1447 -0.0588

JOB |

Energies

Energy Value Units
SCF Done: -626.325799363 Eh
Zero-point correction 0.195501 Eh
Thermal correction to Energy 0.208200 Eh
Thermal correction to Enthalpy 0.209144 Eh
Thermal correction to Gibbs Free Energy 0.156555 Eh
Sum of electronic and zero-point Energies -626.130299 Eh
Sum of electronic and thermal Energies -626.117599 Eh
Sum of electronic and thermal Enthalpies -626.116655 Eh
Sum of electronic and thermal Free Energies -626.169245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2527 -4.2662 0.0043 4.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1721 -81.9675 -85.5128 0.3621 0.0067 -0.0032

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