GENERAL INFO

Title: 000278153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N6O6
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: -1124.77032726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6948 1.1244 1.4422 1.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3941 -128.1884 -120.4342 -10.3467 11.8091 6.7406

JOB |

Energies

Energy Value Units
SCF Done: -1124.77030414 Eh
Zero-point correction 0.166458 Eh
Thermal correction to Energy 0.184532 Eh
Thermal correction to Enthalpy 0.185476 Eh
Thermal correction to Gibbs Free Energy 0.117845 Eh
Sum of electronic and zero-point Energies -1124.603846 Eh
Sum of electronic and thermal Energies -1124.585772 Eh
Sum of electronic and thermal Enthalpies -1124.584828 Eh
Sum of electronic and thermal Free Energies -1124.652459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8120 -0.3287 -1.7488 1.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4108 -130.3190 -118.0038 13.1053 -7.8757 1.2341

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