GENERAL INFO

Title: 000154771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 O 1
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: -508.487714409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7157 1.4585 0.0010 3.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8292 -53.8660 -64.2388 -6.9959 0.0040 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -508.487711230 Eh
Zero-point correction 0.112018 Eh
Thermal correction to Energy 0.119724 Eh
Thermal correction to Enthalpy 0.120668 Eh
Thermal correction to Gibbs Free Energy 0.079310 Eh
Sum of electronic and zero-point Energies -508.375693 Eh
Sum of electronic and thermal Energies -508.367988 Eh
Sum of electronic and thermal Enthalpies -508.367043 Eh
Sum of electronic and thermal Free Energies -508.408401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7577 1.3467 0.0010 3.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0327 -54.2950 -64.2391 -7.9959 0.0038 -0.0004

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