GENERAL INFO

Title: 000122487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 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: -603.094064948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2179 -1.6055 0.0657 2.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5295 -92.2278 -74.5776 -11.5966 0.9400 -0.2116

JOB |

Energies

Energy Value Units
SCF Done: -603.094079643 Eh
Zero-point correction 0.158488 Eh
Thermal correction to Energy 0.168223 Eh
Thermal correction to Enthalpy 0.169167 Eh
Thermal correction to Gibbs Free Energy 0.123303 Eh
Sum of electronic and zero-point Energies -602.935591 Eh
Sum of electronic and thermal Energies -602.925857 Eh
Sum of electronic and thermal Enthalpies -602.924913 Eh
Sum of electronic and thermal Free Energies -602.970776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2866 1.5515 0.0487 2.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4859 -93.2696 -74.5908 -9.8560 -0.7445 0.2198

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