GENERAL INFO

Title: 000125200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 3 O 2
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: -621.678878053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9163 1.6136 1.6411 4.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8734 -70.9756 -73.4326 -4.3598 -5.7237 1.1362

JOB |

Energies

Energy Value Units
SCF Done: -621.678877880 Eh
Zero-point correction 0.117993 Eh
Thermal correction to Energy 0.129384 Eh
Thermal correction to Enthalpy 0.130328 Eh
Thermal correction to Gibbs Free Energy 0.078920 Eh
Sum of electronic and zero-point Energies -621.560885 Eh
Sum of electronic and thermal Energies -621.549494 Eh
Sum of electronic and thermal Enthalpies -621.548550 Eh
Sum of electronic and thermal Free Energies -621.599958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8278 -2.2551 0.9473 4.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8482 -70.8971 -73.9749 -7.2302 3.8673 0.1868

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