GENERAL INFO

Title: 000184941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 4 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: -602.744583863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4124 4.9889 -2.6896 5.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2548 -93.9694 -77.8976 13.9560 -10.7900 6.1319

JOB |

Energies

Energy Value Units
SCF Done: -602.744628716 Eh
Zero-point correction 0.158669 Eh
Thermal correction to Energy 0.169820 Eh
Thermal correction to Enthalpy 0.170764 Eh
Thermal correction to Gibbs Free Energy 0.121070 Eh
Sum of electronic and zero-point Energies -602.585960 Eh
Sum of electronic and thermal Energies -602.574809 Eh
Sum of electronic and thermal Enthalpies -602.573865 Eh
Sum of electronic and thermal Free Energies -602.623559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2483 5.5073 -0.5370 5.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9124 -91.3991 -75.7833 13.8768 -5.8928 -1.2408

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