GENERAL INFO

Title: 000075106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49304
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: -569.837314451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9602 -1.1304 -0.1684 4.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1735 -62.9645 -78.9879 0.1573 0.0293 -0.5594

JOB |

Energies

Energy Value Units
SCF Done: -569.837314758 Eh
Zero-point correction 0.159054 Eh
Thermal correction to Energy 0.169024 Eh
Thermal correction to Enthalpy 0.169968 Eh
Thermal correction to Gibbs Free Energy 0.122485 Eh
Sum of electronic and zero-point Energies -569.678261 Eh
Sum of electronic and thermal Energies -569.668291 Eh
Sum of electronic and thermal Enthalpies -569.667347 Eh
Sum of electronic and thermal Free Energies -569.714830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9735 1.0745 0.2147 4.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8116 -62.9314 -79.0126 0.2696 -0.1539 -0.2414

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