GENERAL INFO

Title: 000277306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N5O2
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: -923.689114073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6357 -7.4483 -1.5201 10.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6737 -114.9999 -117.8486 -13.9487 -4.0767 -0.7906

JOB |

Energies

Energy Value Units
SCF Done: -923.689145296 Eh
Zero-point correction 0.204699 Eh
Thermal correction to Energy 0.220179 Eh
Thermal correction to Enthalpy 0.221123 Eh
Thermal correction to Gibbs Free Energy 0.160166 Eh
Sum of electronic and zero-point Energies -923.484446 Eh
Sum of electronic and thermal Energies -923.468967 Eh
Sum of electronic and thermal Enthalpies -923.468022 Eh
Sum of electronic and thermal Free Energies -923.528979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7453 -7.4906 -0.0084 10.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5561 -115.9403 -117.3029 -15.7354 0.1133 0.0210

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