GENERAL INFO

Title: 000077913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53496
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: -621.722268727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5518 0.0007 0.0010 4.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9979 -81.2684 -73.1550 0.0007 0.0032 7.5204

JOB |

Energies

Energy Value Units
SCF Done: -621.722267843 Eh
Zero-point correction 0.120240 Eh
Thermal correction to Energy 0.130314 Eh
Thermal correction to Enthalpy 0.131258 Eh
Thermal correction to Gibbs Free Energy 0.083689 Eh
Sum of electronic and zero-point Energies -621.602027 Eh
Sum of electronic and thermal Energies -621.591954 Eh
Sum of electronic and thermal Enthalpies -621.591010 Eh
Sum of electronic and thermal Free Energies -621.638578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5518 0.0001 -0.0005 4.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0589 -81.4723 -72.9510 -0.0003 0.0019 -7.4067

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