GENERAL INFO

Title: 000252489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O
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: -569.803931824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5601 -2.4988 -0.3681 2.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9058 -76.4389 -80.7730 -7.6784 0.0837 6.9214

JOB |

Energies

Energy Value Units
SCF Done: -569.803981641 Eh
Zero-point correction 0.157252 Eh
Thermal correction to Energy 0.167769 Eh
Thermal correction to Enthalpy 0.168714 Eh
Thermal correction to Gibbs Free Energy 0.120918 Eh
Sum of electronic and zero-point Energies -569.646729 Eh
Sum of electronic and thermal Energies -569.636212 Eh
Sum of electronic and thermal Enthalpies -569.635268 Eh
Sum of electronic and thermal Free Energies -569.683064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3328 -2.6112 -0.4687 2.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5839 -78.2766 -80.3844 -6.7409 -0.4607 6.8259

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