GENERAL INFO

Title: 000288267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O
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: -735.742997154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1224 -4.8493 -2.0292 10.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0606 -78.6241 -92.3502 -18.6808 -6.4518 8.9336

JOB |

Energies

Energy Value Units
SCF Done: -735.742977947 Eh
Zero-point correction 0.208151 Eh
Thermal correction to Energy 0.222843 Eh
Thermal correction to Enthalpy 0.223787 Eh
Thermal correction to Gibbs Free Energy 0.167021 Eh
Sum of electronic and zero-point Energies -735.534827 Eh
Sum of electronic and thermal Energies -735.520135 Eh
Sum of electronic and thermal Enthalpies -735.519191 Eh
Sum of electronic and thermal Free Energies -735.575957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1095 5.2769 0.1406 10.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2870 -74.4567 -96.7058 -19.8770 -1.4959 -2.1380

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