GENERAL INFO

Title: 000238639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145330
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: -778.680729341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2630 3.8900 0.8386 10.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7504 -101.8185 -104.0569 6.6366 9.7317 -10.3246

JOB |

Energies

Energy Value Units
SCF Done: -778.680759566 Eh
Zero-point correction 0.233958 Eh
Thermal correction to Energy 0.249268 Eh
Thermal correction to Enthalpy 0.250213 Eh
Thermal correction to Gibbs Free Energy 0.189968 Eh
Sum of electronic and zero-point Energies -778.446802 Eh
Sum of electronic and thermal Energies -778.431491 Eh
Sum of electronic and thermal Enthalpies -778.430547 Eh
Sum of electronic and thermal Free Energies -778.490791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0307 -4.4693 0.3271 10.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0656 -106.2417 -98.3715 7.6445 -6.6625 9.0745

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