GENERAL INFO

Title: 000228801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142086
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: -664.630916076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0265 10.4076 1.5033 10.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1370 -91.0708 -79.9231 -9.1087 1.9522 -1.1747

JOB |

Energies

Energy Value Units
SCF Done: -664.630920931 Eh
Zero-point correction 0.218819 Eh
Thermal correction to Energy 0.232273 Eh
Thermal correction to Enthalpy 0.233217 Eh
Thermal correction to Gibbs Free Energy 0.178956 Eh
Sum of electronic and zero-point Energies -664.412102 Eh
Sum of electronic and thermal Energies -664.398648 Eh
Sum of electronic and thermal Enthalpies -664.397704 Eh
Sum of electronic and thermal Free Energies -664.451965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3497 -10.3142 -1.6684 10.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1376 -92.6227 -80.0278 9.3198 -1.7159 -1.5203

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