GENERAL INFO

Title: 000148792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -926.514459969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5319 -0.0006 0.0002 5.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9785 -138.1762 -102.4193 -0.0102 0.0002 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -926.514459969 Eh
Zero-point correction 0.196170 Eh
Thermal correction to Energy 0.210600 Eh
Thermal correction to Enthalpy 0.211544 Eh
Thermal correction to Gibbs Free Energy 0.154390 Eh
Sum of electronic and zero-point Energies -926.318290 Eh
Sum of electronic and thermal Energies -926.303860 Eh
Sum of electronic and thermal Enthalpies -926.302916 Eh
Sum of electronic and thermal Free Energies -926.360070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5318 -0.0005 -0.0002 5.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7559 -138.1763 -102.4193 -0.0041 -0.0006 -0.0016

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