GENERAL INFO

Title: 000281056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3
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: -590.398275438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0885 4.9487 0.5190 5.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2138 -88.5308 -82.4307 6.7783 -1.6492 -5.9794

JOB |

Energies

Energy Value Units
SCF Done: -590.398264535 Eh
Zero-point correction 0.218701 Eh
Thermal correction to Energy 0.231769 Eh
Thermal correction to Enthalpy 0.232713 Eh
Thermal correction to Gibbs Free Energy 0.178125 Eh
Sum of electronic and zero-point Energies -590.179563 Eh
Sum of electronic and thermal Energies -590.166496 Eh
Sum of electronic and thermal Enthalpies -590.165551 Eh
Sum of electronic and thermal Free Energies -590.220140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4505 4.8805 0.1367 5.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6202 -89.2185 -82.0617 7.8698 -0.6827 -5.0075

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