GENERAL INFO

Title: 000253736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158112
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: -664.657336975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4636 0.1873 -0.0051 6.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0179 -92.2229 -80.7491 -12.1221 0.0184 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -664.657348892 Eh
Zero-point correction 0.220339 Eh
Thermal correction to Energy 0.232563 Eh
Thermal correction to Enthalpy 0.233507 Eh
Thermal correction to Gibbs Free Energy 0.180907 Eh
Sum of electronic and zero-point Energies -664.437010 Eh
Sum of electronic and thermal Energies -664.424786 Eh
Sum of electronic and thermal Enthalpies -664.423842 Eh
Sum of electronic and thermal Free Energies -664.476442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4601 0.2820 -0.0008 6.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8662 -92.5864 -80.7492 -12.3091 0.0038 0.0032

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