GENERAL INFO

Title: 000119208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -605.632796174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6678 -0.6313 0.0507 2.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1835 -67.8772 -75.8469 15.0071 0.5453 -0.1198

JOB |

Energies

Energy Value Units
SCF Done: -605.632862881 Eh
Zero-point correction 0.133081 Eh
Thermal correction to Energy 0.142803 Eh
Thermal correction to Enthalpy 0.143747 Eh
Thermal correction to Gibbs Free Energy 0.097814 Eh
Sum of electronic and zero-point Energies -605.499782 Eh
Sum of electronic and thermal Energies -605.490060 Eh
Sum of electronic and thermal Enthalpies -605.489115 Eh
Sum of electronic and thermal Free Energies -605.535049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7154 -0.3814 -0.0049 2.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0823 -70.7690 -75.8347 -16.4519 -0.0003 -0.0386

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