GENERAL INFO

Title: 000197984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 2
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: -740.736307169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7477 -1.6447 1.8871 2.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2584 -89.7049 -90.7050 3.5390 7.9129 -3.8838

JOB |

Energies

Energy Value Units
SCF Done: -740.736269059 Eh
Zero-point correction 0.230811 Eh
Thermal correction to Energy 0.245078 Eh
Thermal correction to Enthalpy 0.246022 Eh
Thermal correction to Gibbs Free Energy 0.188337 Eh
Sum of electronic and zero-point Energies -740.505458 Eh
Sum of electronic and thermal Energies -740.491191 Eh
Sum of electronic and thermal Enthalpies -740.490247 Eh
Sum of electronic and thermal Free Energies -740.547932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5669 1.4517 -2.0968 2.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0444 -90.5331 -91.3573 -4.2343 -6.7082 -3.9848

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