GENERAL INFO

Title: 000086772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -603.285865457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0112 0.0000 0.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5859 -70.9818 -77.7714 -0.0048 18.2342 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -603.285869678 Eh
Zero-point correction 0.166843 Eh
Thermal correction to Energy 0.180194 Eh
Thermal correction to Enthalpy 0.181138 Eh
Thermal correction to Gibbs Free Energy 0.126205 Eh
Sum of electronic and zero-point Energies -603.119027 Eh
Sum of electronic and thermal Energies -603.105676 Eh
Sum of electronic and thermal Enthalpies -603.104731 Eh
Sum of electronic and thermal Free Energies -603.159665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0112 0.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1869 -79.1696 -70.9972 16.5208 0.0059 -0.0003

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