GENERAL INFO

Title: 000276243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7N3O5
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: -1038.50203300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3176 -1.3979 -0.0126 1.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0442 -97.1745 -119.0193 5.0312 -0.0341 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1038.50202682 Eh
Zero-point correction 0.184561 Eh
Thermal correction to Energy 0.201021 Eh
Thermal correction to Enthalpy 0.201965 Eh
Thermal correction to Gibbs Free Energy 0.139222 Eh
Sum of electronic and zero-point Energies -1038.317466 Eh
Sum of electronic and thermal Energies -1038.301006 Eh
Sum of electronic and thermal Enthalpies -1038.300061 Eh
Sum of electronic and thermal Free Energies -1038.362805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3333 -1.3942 -0.0126 1.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1659 -96.9689 -119.0193 4.0542 -0.0338 -0.0002

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