GENERAL INFO

Title: 000241724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N3O
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: -508.493532480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6728 0.9653 -0.0006 2.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5238 -63.4589 -64.5681 -5.4608 0.0000 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -508.493532278 Eh
Zero-point correction 0.111081 Eh
Thermal correction to Energy 0.119167 Eh
Thermal correction to Enthalpy 0.120111 Eh
Thermal correction to Gibbs Free Energy 0.077937 Eh
Sum of electronic and zero-point Energies -508.382451 Eh
Sum of electronic and thermal Energies -508.374366 Eh
Sum of electronic and thermal Enthalpies -508.373421 Eh
Sum of electronic and thermal Free Energies -508.415595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6722 -0.9670 0.0001 2.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2821 -63.4969 -64.5681 5.4453 0.0002 -0.0001

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