GENERAL INFO

Title: 000072669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45739
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: -546.864181672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3239 -0.5884 0.0262 0.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2651 -60.5655 -64.5604 0.8194 -0.0418 -0.1497

JOB |

Energies

Energy Value Units
SCF Done: -546.864188799 Eh
Zero-point correction 0.132653 Eh
Thermal correction to Energy 0.142629 Eh
Thermal correction to Enthalpy 0.143573 Eh
Thermal correction to Gibbs Free Energy 0.096695 Eh
Sum of electronic and zero-point Energies -546.731536 Eh
Sum of electronic and thermal Energies -546.721560 Eh
Sum of electronic and thermal Enthalpies -546.720616 Eh
Sum of electronic and thermal Free Energies -546.767494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3156 0.5934 0.0097 0.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3598 -60.5508 -64.5663 0.8657 0.0078 0.0230

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