GENERAL INFO

Title: 000071927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -664.730738104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5764 2.3479 -1.0308 8.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5953 -59.5360 -85.5374 -0.2728 -1.6146 -0.5718

JOB |

Energies

Energy Value Units
SCF Done: -664.730729773 Eh
Zero-point correction 0.215291 Eh
Thermal correction to Energy 0.228367 Eh
Thermal correction to Enthalpy 0.229311 Eh
Thermal correction to Gibbs Free Energy 0.175521 Eh
Sum of electronic and zero-point Energies -664.515439 Eh
Sum of electronic and thermal Energies -664.502363 Eh
Sum of electronic and thermal Enthalpies -664.501419 Eh
Sum of electronic and thermal Free Energies -664.555208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4385 1.6298 0.2998 8.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7102 -59.7674 -85.4767 3.1720 0.6982 -2.1619

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