GENERAL INFO

Title: 000216045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O
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: -703.657726167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8613 4.2904 -0.0642 5.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8803 -89.9998 -98.9104 6.6362 0.2803 -0.0835

JOB |

Energies

Energy Value Units
SCF Done: -703.657726697 Eh
Zero-point correction 0.230314 Eh
Thermal correction to Energy 0.244498 Eh
Thermal correction to Enthalpy 0.245442 Eh
Thermal correction to Gibbs Free Energy 0.187417 Eh
Sum of electronic and zero-point Energies -703.427413 Eh
Sum of electronic and thermal Energies -703.413229 Eh
Sum of electronic and thermal Enthalpies -703.412284 Eh
Sum of electronic and thermal Free Energies -703.470310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8653 -4.2870 0.0548 5.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1202 -90.0902 -98.9101 -6.4290 -0.2795 -0.0865

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