GENERAL INFO

Title: 000259129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O
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: -698.771761874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0497 -2.2100 1.0457 6.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0434 -89.1096 -86.9404 3.7221 -0.6150 -2.9835

JOB |

Energies

Energy Value Units
SCF Done: -698.771769469 Eh
Zero-point correction 0.221238 Eh
Thermal correction to Energy 0.237071 Eh
Thermal correction to Enthalpy 0.238015 Eh
Thermal correction to Gibbs Free Energy 0.176435 Eh
Sum of electronic and zero-point Energies -698.550531 Eh
Sum of electronic and thermal Energies -698.534698 Eh
Sum of electronic and thermal Enthalpies -698.533754 Eh
Sum of electronic and thermal Free Energies -698.595334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0070 -2.5059 0.4660 6.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3708 -86.1538 -90.2087 -3.3971 0.6571 2.7659

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