GENERAL INFO

Title: 000151902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -569.820888584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5908 -2.5031 -0.1394 2.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3016 -76.8205 -78.7413 -4.5591 -0.3105 -2.9042

JOB |

Energies

Energy Value Units
SCF Done: -569.820885121 Eh
Zero-point correction 0.158022 Eh
Thermal correction to Energy 0.167935 Eh
Thermal correction to Enthalpy 0.168879 Eh
Thermal correction to Gibbs Free Energy 0.121211 Eh
Sum of electronic and zero-point Energies -569.662863 Eh
Sum of electronic and thermal Energies -569.652950 Eh
Sum of electronic and thermal Enthalpies -569.652006 Eh
Sum of electronic and thermal Free Energies -569.699674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6170 -2.4733 0.2897 2.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2581 -76.4553 -79.1171 4.2782 -0.4106 2.8342

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