GENERAL INFO

Title: 000007006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3174
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: -508.527828652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7861 4.2413 -0.0001 8.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2031 -57.4968 -64.4272 -4.6293 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -508.527861887 Eh
Zero-point correction 0.112315 Eh
Thermal correction to Energy 0.120224 Eh
Thermal correction to Enthalpy 0.121168 Eh
Thermal correction to Gibbs Free Energy 0.079289 Eh
Sum of electronic and zero-point Energies -508.415547 Eh
Sum of electronic and thermal Energies -508.407638 Eh
Sum of electronic and thermal Enthalpies -508.406694 Eh
Sum of electronic and thermal Free Energies -508.448573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9449 -3.9760 0.0001 8.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5619 -57.1935 -64.4278 4.1621 0.0006 -0.0004

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