GENERAL INFO

Title: 000013907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 2
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: -644.976605141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.2791 -0.0178 6.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1168 -91.6655 -71.4733 -0.0025 0.8464 -0.0536

JOB |

Energies

Energy Value Units
SCF Done: -644.976605498 Eh
Zero-point correction 0.159320 Eh
Thermal correction to Energy 0.169484 Eh
Thermal correction to Enthalpy 0.170428 Eh
Thermal correction to Gibbs Free Energy 0.121120 Eh
Sum of electronic and zero-point Energies -644.817285 Eh
Sum of electronic and thermal Energies -644.807122 Eh
Sum of electronic and thermal Enthalpies -644.806178 Eh
Sum of electronic and thermal Free Energies -644.855485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.2791 0.0039 6.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1224 -90.2315 -71.4675 0.0001 0.7264 0.0163

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