GENERAL INFO

Title: 000023414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -546.739793867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0793 -1.0405 1.6583 5.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9581 -59.6063 -66.5157 3.4480 7.7709 -0.3787

JOB |

Energies

Energy Value Units
SCF Done: -546.739790557 Eh
Zero-point correction 0.130049 Eh
Thermal correction to Energy 0.139966 Eh
Thermal correction to Enthalpy 0.140910 Eh
Thermal correction to Gibbs Free Energy 0.094745 Eh
Sum of electronic and zero-point Energies -546.609741 Eh
Sum of electronic and thermal Energies -546.599825 Eh
Sum of electronic and thermal Enthalpies -546.598881 Eh
Sum of electronic and thermal Free Energies -546.645045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1153 -0.9836 1.5803 5.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7902 -59.5001 -66.8089 3.4477 7.4855 -0.2968

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