GENERAL INFO

Title: 000230933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N6O
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: -750.513910148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4614 -1.4890 0.0548 1.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7378 -73.9440 -94.7413 14.2959 -0.3003 -0.9695

JOB |

Energies

Energy Value Units
SCF Done: -750.513921009 Eh
Zero-point correction 0.173420 Eh
Thermal correction to Energy 0.186269 Eh
Thermal correction to Enthalpy 0.187213 Eh
Thermal correction to Gibbs Free Energy 0.133654 Eh
Sum of electronic and zero-point Energies -750.340501 Eh
Sum of electronic and thermal Energies -750.327652 Eh
Sum of electronic and thermal Enthalpies -750.326708 Eh
Sum of electronic and thermal Free Energies -750.380267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4247 -1.5009 0.0008 1.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3433 -73.2993 -94.7801 -13.6059 0.0196 0.0060

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