GENERAL INFO

Title: 000202767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -471.740432089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3046 5.0814 0.0000 6.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5848 -50.1294 -62.2032 -8.4327 0.0044 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -471.740428240 Eh
Zero-point correction 0.130093 Eh
Thermal correction to Energy 0.138865 Eh
Thermal correction to Enthalpy 0.139809 Eh
Thermal correction to Gibbs Free Energy 0.095908 Eh
Sum of electronic and zero-point Energies -471.610335 Eh
Sum of electronic and thermal Energies -471.601563 Eh
Sum of electronic and thermal Enthalpies -471.600619 Eh
Sum of electronic and thermal Free Energies -471.644520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4417 -4.9621 0.0000 6.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2393 -50.8337 -62.2031 7.8640 -0.0052 -0.0013

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