GENERAL INFO

Title: 000128049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -664.405630179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0712 -2.6451 -0.0019 8.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1110 -74.4804 -89.3194 8.3960 0.0058 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -664.405635624 Eh
Zero-point correction 0.203644 Eh
Thermal correction to Energy 0.216073 Eh
Thermal correction to Enthalpy 0.217018 Eh
Thermal correction to Gibbs Free Energy 0.164164 Eh
Sum of electronic and zero-point Energies -664.201992 Eh
Sum of electronic and thermal Energies -664.189562 Eh
Sum of electronic and thermal Enthalpies -664.188618 Eh
Sum of electronic and thermal Free Energies -664.241472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1148 2.5088 0.0019 8.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3500 -74.5180 -89.3197 -8.1500 -0.0054 0.0001

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