GENERAL INFO

Title: 000239497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O
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: -736.886990365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3647 -0.9543 -1.8976 2.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1276 -92.3161 -95.7589 -15.4988 -5.3181 1.6631

JOB |

Energies

Energy Value Units
SCF Done: -736.886976040 Eh
Zero-point correction 0.232597 Eh
Thermal correction to Energy 0.245818 Eh
Thermal correction to Enthalpy 0.246762 Eh
Thermal correction to Gibbs Free Energy 0.192323 Eh
Sum of electronic and zero-point Energies -736.654379 Eh
Sum of electronic and thermal Energies -736.641158 Eh
Sum of electronic and thermal Enthalpies -736.640214 Eh
Sum of electronic and thermal Free Energies -736.694653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3292 -1.9895 -0.7602 2.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1726 -92.3890 -96.5687 -15.1040 4.8975 -0.6671

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