GENERAL INFO

Title: 000175807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106958
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: -926.586191457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 -0.1184 -5.2225 5.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4384 -111.7201 -110.3838 24.8155 -10.0997 -3.3499

JOB |

Energies

Energy Value Units
SCF Done: -926.586229595 Eh
Zero-point correction 0.198007 Eh
Thermal correction to Energy 0.213650 Eh
Thermal correction to Enthalpy 0.214594 Eh
Thermal correction to Gibbs Free Energy 0.152778 Eh
Sum of electronic and zero-point Energies -926.388223 Eh
Sum of electronic and thermal Energies -926.372580 Eh
Sum of electronic and thermal Enthalpies -926.371635 Eh
Sum of electronic and thermal Free Energies -926.433452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0771 0.6078 5.1879 5.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8068 -108.0798 -112.4064 -25.3226 -6.2074 3.3491

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