GENERAL INFO

Title: 000216909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N3O5
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: -1000.42814415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2373 4.3604 0.6375 7.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0211 -111.9739 -114.8574 -10.8524 -1.6049 0.1134

JOB |

Energies

Energy Value Units
SCF Done: -1000.42815448 Eh
Zero-point correction 0.175844 Eh
Thermal correction to Energy 0.192268 Eh
Thermal correction to Enthalpy 0.193212 Eh
Thermal correction to Gibbs Free Energy 0.128461 Eh
Sum of electronic and zero-point Energies -1000.252310 Eh
Sum of electronic and thermal Energies -1000.235886 Eh
Sum of electronic and thermal Enthalpies -1000.234942 Eh
Sum of electronic and thermal Free Energies -1000.299693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2089 4.4461 0.0013 7.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5517 -111.8364 -114.8359 -10.3634 -0.0893 0.0077

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