GENERAL INFO

Title: 000278155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N5O4
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: -1034.66917130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1213 -3.1333 -2.0470 8.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5111 -125.0722 -117.9488 -7.0653 6.0149 -0.5550

JOB |

Energies

Energy Value Units
SCF Done: -1034.66917987 Eh
Zero-point correction 0.185088 Eh
Thermal correction to Energy 0.201122 Eh
Thermal correction to Enthalpy 0.202066 Eh
Thermal correction to Gibbs Free Energy 0.140399 Eh
Sum of electronic and zero-point Energies -1034.484092 Eh
Sum of electronic and thermal Energies -1034.468058 Eh
Sum of electronic and thermal Enthalpies -1034.467114 Eh
Sum of electronic and thermal Free Energies -1034.528781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9842 -3.7143 -1.4646 8.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0094 -120.5704 -122.0042 -0.0517 8.9895 -3.4664

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