GENERAL INFO

Title: 000254890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156981
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: -664.616712816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8180 2.3066 0.0066 2.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9709 -88.7656 -82.7686 4.3764 -0.0160 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -664.616721535 Eh
Zero-point correction 0.214879 Eh
Thermal correction to Energy 0.228285 Eh
Thermal correction to Enthalpy 0.229229 Eh
Thermal correction to Gibbs Free Energy 0.173598 Eh
Sum of electronic and zero-point Energies -664.401843 Eh
Sum of electronic and thermal Energies -664.388437 Eh
Sum of electronic and thermal Enthalpies -664.387493 Eh
Sum of electronic and thermal Free Energies -664.443124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7875 -2.3303 0.0030 2.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8079 -89.1769 -82.7688 4.0263 0.0115 -0.0076

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