GENERAL INFO

Title: 000124696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -636.321940834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0278 -3.3205 0.0394 5.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3576 -47.3135 -79.0548 5.3025 -5.1074 -3.6430

JOB |

Energies

Energy Value Units
SCF Done: -636.321948848 Eh
Zero-point correction 0.155806 Eh
Thermal correction to Energy 0.167390 Eh
Thermal correction to Enthalpy 0.168335 Eh
Thermal correction to Gibbs Free Energy 0.118245 Eh
Sum of electronic and zero-point Energies -636.166143 Eh
Sum of electronic and thermal Energies -636.154558 Eh
Sum of electronic and thermal Enthalpies -636.153614 Eh
Sum of electronic and thermal Free Energies -636.203703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2594 -4.0243 0.6608 5.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5490 -52.1710 -78.7097 -13.6614 -4.1795 -0.1714

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