GENERAL INFO

Title: 000151491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 2
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: -548.032606458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9797 2.5350 -1.3831 3.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8161 -52.4538 -68.3185 -5.1058 -3.2460 2.9225

JOB |

Energies

Energy Value Units
SCF Done: -548.032592574 Eh
Zero-point correction 0.154877 Eh
Thermal correction to Energy 0.165722 Eh
Thermal correction to Enthalpy 0.166666 Eh
Thermal correction to Gibbs Free Energy 0.117265 Eh
Sum of electronic and zero-point Energies -547.877715 Eh
Sum of electronic and thermal Energies -547.866871 Eh
Sum of electronic and thermal Enthalpies -547.865927 Eh
Sum of electronic and thermal Free Energies -547.915328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8752 -2.5552 1.4156 3.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9652 -53.0953 -68.5700 5.8431 3.3521 2.3667

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