GENERAL INFO

Title: 000256710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O
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: -589.489243789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0301 -6.2300 -0.0405 6.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5187 -71.8768 -77.5224 -8.7528 -0.2331 -0.0482

JOB |

Energies

Energy Value Units
SCF Done: -589.489245983 Eh
Zero-point correction 0.209151 Eh
Thermal correction to Energy 0.221823 Eh
Thermal correction to Enthalpy 0.222768 Eh
Thermal correction to Gibbs Free Energy 0.169676 Eh
Sum of electronic and zero-point Energies -589.280095 Eh
Sum of electronic and thermal Energies -589.267423 Eh
Sum of electronic and thermal Enthalpies -589.266478 Eh
Sum of electronic and thermal Free Energies -589.319570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2052 -6.2266 -0.0430 6.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0383 -72.9424 -77.5215 -8.6519 -0.2344 -0.0222

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