GENERAL INFO

Title: 000186197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110614
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: -569.853441169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6053 0.3920 0.0607 1.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1772 -75.3779 -78.3736 -3.2059 -3.9314 2.0469

JOB |

Energies

Energy Value Units
SCF Done: -569.853457053 Eh
Zero-point correction 0.159293 Eh
Thermal correction to Energy 0.169263 Eh
Thermal correction to Enthalpy 0.170207 Eh
Thermal correction to Gibbs Free Energy 0.122832 Eh
Sum of electronic and zero-point Energies -569.694164 Eh
Sum of electronic and thermal Energies -569.684194 Eh
Sum of electronic and thermal Enthalpies -569.683250 Eh
Sum of electronic and thermal Free Energies -569.730625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5894 -0.4564 -0.0041 1.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6637 -74.7553 -79.5682 3.4257 -0.0366 0.0446

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