GENERAL INFO

Title: 000240609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O2
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: -605.732224182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0965 1.5268 -0.5377 1.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1455 -83.1897 -77.4837 1.6498 -0.5464 -7.0093

JOB |

Energies

Energy Value Units
SCF Done: -605.732217663 Eh
Zero-point correction 0.133232 Eh
Thermal correction to Energy 0.143287 Eh
Thermal correction to Enthalpy 0.144231 Eh
Thermal correction to Gibbs Free Energy 0.096674 Eh
Sum of electronic and zero-point Energies -605.598986 Eh
Sum of electronic and thermal Energies -605.588931 Eh
Sum of electronic and thermal Enthalpies -605.587987 Eh
Sum of electronic and thermal Free Energies -605.635543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1058 1.3905 0.8276 1.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1299 -85.7882 -74.9847 -1.0850 -1.0645 5.3495

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