GENERAL INFO

Title: 000167264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -472.920312674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3327 0.5677 -0.2902 3.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5044 -70.8568 -57.9784 -7.6432 -0.4406 -0.6311

JOB |

Energies

Energy Value Units
SCF Done: -472.920313893 Eh
Zero-point correction 0.153908 Eh
Thermal correction to Energy 0.162427 Eh
Thermal correction to Enthalpy 0.163371 Eh
Thermal correction to Gibbs Free Energy 0.120502 Eh
Sum of electronic and zero-point Energies -472.766406 Eh
Sum of electronic and thermal Energies -472.757887 Eh
Sum of electronic and thermal Enthalpies -472.756943 Eh
Sum of electronic and thermal Free Energies -472.799812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2450 -0.9169 0.3803 3.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3025 -72.2257 -57.9383 4.9173 0.4305 -0.1484

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