GENERAL INFO

Title: 000276570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174630
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: -684.293279455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9389 -3.7739 -0.4429 3.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9331 -76.5508 -90.0424 -9.4244 -4.2112 2.0499

JOB |

Energies

Energy Value Units
SCF Done: -684.293268671 Eh
Zero-point correction 0.191403 Eh
Thermal correction to Energy 0.204208 Eh
Thermal correction to Enthalpy 0.205152 Eh
Thermal correction to Gibbs Free Energy 0.151649 Eh
Sum of electronic and zero-point Energies -684.101866 Eh
Sum of electronic and thermal Energies -684.089061 Eh
Sum of electronic and thermal Enthalpies -684.088116 Eh
Sum of electronic and thermal Free Energies -684.141620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1448 3.7432 -0.0002 3.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3465 -76.9331 -90.8888 9.4342 -0.0115 -0.0472

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