GENERAL INFO

Title: 000290737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O3
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: -739.801747444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3345 -0.2013 1.4449 6.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9898 -67.0398 -90.3750 8.4852 -6.4029 3.6224

JOB |

Energies

Energy Value Units
SCF Done: -739.801751907 Eh
Zero-point correction 0.221215 Eh
Thermal correction to Energy 0.236147 Eh
Thermal correction to Enthalpy 0.237091 Eh
Thermal correction to Gibbs Free Energy 0.179090 Eh
Sum of electronic and zero-point Energies -739.580537 Eh
Sum of electronic and thermal Energies -739.565605 Eh
Sum of electronic and thermal Enthalpies -739.564661 Eh
Sum of electronic and thermal Free Energies -739.622662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7084 2.7031 -1.5368 6.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0601 -81.1621 -90.0301 -23.5134 3.8215 7.0076

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