GENERAL INFO

Title: 000151128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 3 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -772.345475812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9752 -4.7745 0.0006 6.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3506 -54.6311 -83.2483 -26.4271 0.0016 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -772.345475556 Eh
Zero-point correction 0.139493 Eh
Thermal correction to Energy 0.153111 Eh
Thermal correction to Enthalpy 0.154055 Eh
Thermal correction to Gibbs Free Energy 0.097643 Eh
Sum of electronic and zero-point Energies -772.205983 Eh
Sum of electronic and thermal Energies -772.192365 Eh
Sum of electronic and thermal Enthalpies -772.191421 Eh
Sum of electronic and thermal Free Energies -772.247833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9752 -5.2088 0.0005 7.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8938 -51.1840 -83.2485 -27.4219 0.0013 -0.0046

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