GENERAL INFO

Title: 000273584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O
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: -471.717725186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0167 -3.1732 0.0041 3.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6540 -61.3740 -59.2047 -11.5424 0.0130 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -471.717704097 Eh
Zero-point correction 0.127963 Eh
Thermal correction to Energy 0.137175 Eh
Thermal correction to Enthalpy 0.138119 Eh
Thermal correction to Gibbs Free Energy 0.091648 Eh
Sum of electronic and zero-point Energies -471.589741 Eh
Sum of electronic and thermal Energies -471.580529 Eh
Sum of electronic and thermal Enthalpies -471.579585 Eh
Sum of electronic and thermal Free Energies -471.626056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9066 -3.2405 0.0055 3.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4500 -62.0750 -59.2044 10.5188 -0.0183 0.0064

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