GENERAL INFO

Title: 000154770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97435
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: -508.489794922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2571 -1.0610 -0.0001 3.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4537 -51.6259 -64.2644 -3.2960 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -508.489795291 Eh
Zero-point correction 0.112202 Eh
Thermal correction to Energy 0.119889 Eh
Thermal correction to Enthalpy 0.120833 Eh
Thermal correction to Gibbs Free Energy 0.079524 Eh
Sum of electronic and zero-point Energies -508.377594 Eh
Sum of electronic and thermal Energies -508.369906 Eh
Sum of electronic and thermal Enthalpies -508.368962 Eh
Sum of electronic and thermal Free Energies -508.410271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2477 -1.0896 -0.0001 3.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1999 -51.6082 -64.2645 -2.9767 0.0003 0.0003

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