GENERAL INFO

Title: 000261499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O2
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: -684.215253707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5220 1.1591 0.6992 2.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5477 -93.8557 -84.9043 13.8504 4.9674 -4.9727

JOB |

Energies

Energy Value Units
SCF Done: -684.215254987 Eh
Zero-point correction 0.189299 Eh
Thermal correction to Energy 0.202111 Eh
Thermal correction to Enthalpy 0.203055 Eh
Thermal correction to Gibbs Free Energy 0.149481 Eh
Sum of electronic and zero-point Energies -684.025956 Eh
Sum of electronic and thermal Energies -684.013144 Eh
Sum of electronic and thermal Enthalpies -684.012200 Eh
Sum of electronic and thermal Free Energies -684.065774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5094 -1.2880 0.4907 2.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5261 -95.5088 -83.1850 14.6383 -1.9143 2.4129

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