GENERAL INFO

Title: 000279912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O3
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: -736.176777741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0267 5.5611 -0.0007 5.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5632 -101.1455 -85.0106 6.4561 -0.0039 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -736.176762844 Eh
Zero-point correction 0.153682 Eh
Thermal correction to Energy 0.165966 Eh
Thermal correction to Enthalpy 0.166910 Eh
Thermal correction to Gibbs Free Energy 0.114878 Eh
Sum of electronic and zero-point Energies -736.023081 Eh
Sum of electronic and thermal Energies -736.010797 Eh
Sum of electronic and thermal Enthalpies -736.009853 Eh
Sum of electronic and thermal Free Energies -736.061885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9210 -5.5796 0.0005 5.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6465 -100.9668 -85.0104 7.4493 0.0030 0.0036

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