GENERAL INFO

Title: 000282535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180744
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: -627.448058245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8925 -0.6165 -0.2465 1.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8148 -72.7003 -84.8655 -2.3389 0.1991 -0.6353

JOB |

Energies

Energy Value Units
SCF Done: -627.448065431 Eh
Zero-point correction 0.219539 Eh
Thermal correction to Energy 0.231684 Eh
Thermal correction to Enthalpy 0.232629 Eh
Thermal correction to Gibbs Free Energy 0.179722 Eh
Sum of electronic and zero-point Energies -627.228527 Eh
Sum of electronic and thermal Energies -627.216381 Eh
Sum of electronic and thermal Enthalpies -627.215437 Eh
Sum of electronic and thermal Free Energies -627.268343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9081 0.5809 0.2755 1.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0334 -72.7659 -84.8792 2.4381 -0.0874 0.1838

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