GENERAL INFO

Title: 000087371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 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: -609.143409155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5168 3.0350 0.6382 3.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1536 -74.5656 -85.2989 -14.9670 -1.7622 -1.3300

JOB |

Energies

Energy Value Units
SCF Done: -609.143396236 Eh
Zero-point correction 0.190050 Eh
Thermal correction to Energy 0.200561 Eh
Thermal correction to Enthalpy 0.201505 Eh
Thermal correction to Gibbs Free Energy 0.154044 Eh
Sum of electronic and zero-point Energies -608.953347 Eh
Sum of electronic and thermal Energies -608.942836 Eh
Sum of electronic and thermal Enthalpies -608.941891 Eh
Sum of electronic and thermal Free Energies -608.989352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4475 3.0427 0.6544 3.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4083 -75.3641 -85.3279 -14.7333 -1.7453 -1.3786

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