GENERAL INFO

Title: 000269009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O2
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: -664.598291322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0589 1.5206 -1.0401 2.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7120 -78.3089 -88.9528 0.3712 -6.9767 5.3836

JOB |

Energies

Energy Value Units
SCF Done: -664.598293597 Eh
Zero-point correction 0.218068 Eh
Thermal correction to Energy 0.232263 Eh
Thermal correction to Enthalpy 0.233207 Eh
Thermal correction to Gibbs Free Energy 0.176175 Eh
Sum of electronic and zero-point Energies -664.380225 Eh
Sum of electronic and thermal Energies -664.366030 Eh
Sum of electronic and thermal Enthalpies -664.365086 Eh
Sum of electronic and thermal Free Energies -664.422118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3246 0.9666 -1.3514 2.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6185 -75.5742 -89.8332 -2.4187 -6.7380 5.5046

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