GENERAL INFO

Title: 000225287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O2
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: -778.785199806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6917 1.6700 3.0500 3.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3923 -97.5179 -99.9345 -0.9502 -13.6105 -1.9714

JOB |

Energies

Energy Value Units
SCF Done: -778.785170414 Eh
Zero-point correction 0.232433 Eh
Thermal correction to Energy 0.247714 Eh
Thermal correction to Enthalpy 0.248658 Eh
Thermal correction to Gibbs Free Energy 0.188599 Eh
Sum of electronic and zero-point Energies -778.552738 Eh
Sum of electronic and thermal Energies -778.537456 Eh
Sum of electronic and thermal Enthalpies -778.536512 Eh
Sum of electronic and thermal Free Energies -778.596571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8229 1.2579 3.2110 3.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8539 -97.1212 -101.6985 1.1468 -12.8510 -2.2302

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