GENERAL INFO

Title: 000112814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87888
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: -546.725079240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1832 3.9435 -0.0001 6.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9874 -61.1424 -69.8573 -2.0841 0.0016 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -546.725072383 Eh
Zero-point correction 0.129771 Eh
Thermal correction to Energy 0.138592 Eh
Thermal correction to Enthalpy 0.139536 Eh
Thermal correction to Gibbs Free Energy 0.095737 Eh
Sum of electronic and zero-point Energies -546.595301 Eh
Sum of electronic and thermal Energies -546.586481 Eh
Sum of electronic and thermal Enthalpies -546.585537 Eh
Sum of electronic and thermal Free Energies -546.629335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3741 3.6792 -0.0020 6.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1208 -61.2305 -69.8571 -2.2723 0.0019 -0.0132

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