GENERAL INFO

Title: 000127093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -547.142932573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3012 -2.2208 1.2490 8.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6574 -57.5457 -51.9279 10.8894 -1.1912 -0.3326

JOB |

Energies

Energy Value Units
SCF Done: -547.142931580 Eh
Zero-point correction 0.142928 Eh
Thermal correction to Energy 0.153509 Eh
Thermal correction to Enthalpy 0.154453 Eh
Thermal correction to Gibbs Free Energy 0.105273 Eh
Sum of electronic and zero-point Energies -547.000004 Eh
Sum of electronic and thermal Energies -546.989423 Eh
Sum of electronic and thermal Enthalpies -546.988479 Eh
Sum of electronic and thermal Free Energies -547.037659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5766 2.1440 -1.2028 8.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8763 -57.4637 -51.9171 -11.0092 0.6925 -0.5822

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