GENERAL INFO

Title: 000265287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O2
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: -867.324696248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7504 -0.3062 -0.9630 1.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7309 -109.2022 -102.5793 4.6565 6.6756 2.5860

JOB |

Energies

Energy Value Units
SCF Done: -867.324688621 Eh
Zero-point correction 0.251564 Eh
Thermal correction to Energy 0.268185 Eh
Thermal correction to Enthalpy 0.269130 Eh
Thermal correction to Gibbs Free Energy 0.206704 Eh
Sum of electronic and zero-point Energies -867.073125 Eh
Sum of electronic and thermal Energies -867.056503 Eh
Sum of electronic and thermal Enthalpies -867.055559 Eh
Sum of electronic and thermal Free Energies -867.117984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8179 -0.9455 -0.1496 1.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8230 -103.0167 -110.0713 -6.6300 0.2448 1.3297

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