GENERAL INFO

Title: 000248792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O
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: -509.767181227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2856 -1.6433 -0.0003 2.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6323 -65.2448 -66.0843 -1.2520 -0.0020 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -509.767198236 Eh
Zero-point correction 0.135941 Eh
Thermal correction to Energy 0.144709 Eh
Thermal correction to Enthalpy 0.145653 Eh
Thermal correction to Gibbs Free Energy 0.102013 Eh
Sum of electronic and zero-point Energies -509.631258 Eh
Sum of electronic and thermal Energies -509.622489 Eh
Sum of electronic and thermal Enthalpies -509.621545 Eh
Sum of electronic and thermal Free Energies -509.665185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2484 -1.6717 0.0003 2.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4905 -65.2409 -66.0846 1.8306 -0.0021 0.0007

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