GENERAL INFO

Title: 000253688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158151
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: -605.745080052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2309 -0.1701 0.0000 1.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4669 -94.2758 -75.8276 0.9390 -0.0052 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -605.745075434 Eh
Zero-point correction 0.134883 Eh
Thermal correction to Energy 0.144785 Eh
Thermal correction to Enthalpy 0.145729 Eh
Thermal correction to Gibbs Free Energy 0.099423 Eh
Sum of electronic and zero-point Energies -605.610192 Eh
Sum of electronic and thermal Energies -605.600290 Eh
Sum of electronic and thermal Enthalpies -605.599346 Eh
Sum of electronic and thermal Free Energies -605.645652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2226 0.2221 0.0000 1.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7979 -94.1033 -75.8276 -3.1184 0.0046 0.0036

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