GENERAL INFO

Title: 000250732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O2
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: -773.997982291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6592 -1.0789 0.1853 3.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3739 -89.3236 -93.1773 11.2366 -2.0428 1.5440

JOB |

Energies

Energy Value Units
SCF Done: -773.997966169 Eh
Zero-point correction 0.228687 Eh
Thermal correction to Energy 0.243880 Eh
Thermal correction to Enthalpy 0.244824 Eh
Thermal correction to Gibbs Free Energy 0.185329 Eh
Sum of electronic and zero-point Energies -773.769279 Eh
Sum of electronic and thermal Energies -773.754086 Eh
Sum of electronic and thermal Enthalpies -773.753142 Eh
Sum of electronic and thermal Free Energies -773.812637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7239 0.8285 0.1902 3.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1855 -90.6824 -93.2376 12.1461 1.9926 -1.6710

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