GENERAL INFO

Title: 000235288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O3
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: -833.147724975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3204 -0.6671 0.6405 3.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7114 -102.5959 -97.4808 -3.8295 2.9360 3.9111

JOB |

Energies

Energy Value Units
SCF Done: -833.147697881 Eh
Zero-point correction 0.242998 Eh
Thermal correction to Energy 0.260344 Eh
Thermal correction to Enthalpy 0.261289 Eh
Thermal correction to Gibbs Free Energy 0.198143 Eh
Sum of electronic and zero-point Energies -832.904700 Eh
Sum of electronic and thermal Energies -832.887354 Eh
Sum of electronic and thermal Enthalpies -832.886409 Eh
Sum of electronic and thermal Free Energies -832.949555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2914 0.9372 -0.4131 3.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6184 -103.4897 -96.1437 4.5403 -1.9989 2.3777

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