GENERAL INFO

Title: 000254874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O3
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: -680.769714673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8172 1.3553 -0.6101 4.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5733 -91.6411 -89.2495 -12.0184 1.4746 6.2926

JOB |

Energies

Energy Value Units
SCF Done: -680.769732834 Eh
Zero-point correction 0.134444 Eh
Thermal correction to Energy 0.146815 Eh
Thermal correction to Enthalpy 0.147759 Eh
Thermal correction to Gibbs Free Energy 0.093410 Eh
Sum of electronic and zero-point Energies -680.635289 Eh
Sum of electronic and thermal Energies -680.622918 Eh
Sum of electronic and thermal Enthalpies -680.621974 Eh
Sum of electronic and thermal Free Energies -680.676323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7228 3.0248 -0.4647 4.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5212 -77.9544 -88.8375 -15.5950 3.0686 5.8753

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