GENERAL INFO

Title: 000193603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -512.151256456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1810 0.3272 0.6675 5.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8275 -59.6516 -64.4128 7.7658 7.8106 1.4411

JOB |

Energies

Energy Value Units
SCF Done: -512.151233070 Eh
Zero-point correction 0.178663 Eh
Thermal correction to Energy 0.189964 Eh
Thermal correction to Enthalpy 0.190908 Eh
Thermal correction to Gibbs Free Energy 0.140907 Eh
Sum of electronic and zero-point Energies -511.972570 Eh
Sum of electronic and thermal Energies -511.961269 Eh
Sum of electronic and thermal Enthalpies -511.960325 Eh
Sum of electronic and thermal Free Energies -512.010327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0588 1.3272 -0.2103 5.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6591 -57.0298 -65.7938 6.9844 5.4846 -1.5254

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