GENERAL INFO

Title: 000277475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N3O2
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: -775.121600872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4604 4.7091 0.0009 5.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4986 -102.5390 -98.3365 10.2552 0.0127 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -775.121599580 Eh
Zero-point correction 0.168255 Eh
Thermal correction to Energy 0.179499 Eh
Thermal correction to Enthalpy 0.180443 Eh
Thermal correction to Gibbs Free Energy 0.130709 Eh
Sum of electronic and zero-point Energies -774.953345 Eh
Sum of electronic and thermal Energies -774.942101 Eh
Sum of electronic and thermal Enthalpies -774.941157 Eh
Sum of electronic and thermal Free Energies -774.990891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8524 4.4826 0.0009 5.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9974 -100.3268 -98.3363 10.9094 0.0116 0.0107

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