GENERAL INFO

Title: 000008646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 6 O 1
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: -557.819784063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4135 -8.5932 -0.4871 9.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5144 -72.3672 -63.4898 3.7037 2.8195 -0.4817

JOB |

Energies

Energy Value Units
SCF Done: -557.819785739 Eh
Zero-point correction 0.100169 Eh
Thermal correction to Energy 0.108678 Eh
Thermal correction to Enthalpy 0.109622 Eh
Thermal correction to Gibbs Free Energy 0.066820 Eh
Sum of electronic and zero-point Energies -557.719616 Eh
Sum of electronic and thermal Energies -557.711108 Eh
Sum of electronic and thermal Enthalpies -557.710164 Eh
Sum of electronic and thermal Free Energies -557.752966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4538 -8.5885 0.2008 9.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1187 -72.9970 -63.6408 -3.7704 1.7611 0.7811

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