GENERAL INFO

Title: 000231361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O
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: -627.514079931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4778 5.8608 0.6006 6.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2853 -80.8487 -87.6260 14.4239 2.9825 2.0206

JOB |

Energies

Energy Value Units
SCF Done: -627.514109868 Eh
Zero-point correction 0.217768 Eh
Thermal correction to Energy 0.231780 Eh
Thermal correction to Enthalpy 0.232724 Eh
Thermal correction to Gibbs Free Energy 0.175717 Eh
Sum of electronic and zero-point Energies -627.296342 Eh
Sum of electronic and thermal Energies -627.282330 Eh
Sum of electronic and thermal Enthalpies -627.281386 Eh
Sum of electronic and thermal Free Energies -627.338392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4591 5.8533 -0.7097 6.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6969 -81.6605 -87.7810 -13.6647 2.2590 -1.3667

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