GENERAL INFO

Title: 000282699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N5
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: -620.135927493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2302 -1.8511 -0.1403 5.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6595 -64.2308 -84.5501 -3.2263 0.1514 0.2443

JOB |

Energies

Energy Value Units
SCF Done: -620.135913766 Eh
Zero-point correction 0.153296 Eh
Thermal correction to Energy 0.164674 Eh
Thermal correction to Enthalpy 0.165618 Eh
Thermal correction to Gibbs Free Energy 0.116178 Eh
Sum of electronic and zero-point Energies -619.982618 Eh
Sum of electronic and thermal Energies -619.971240 Eh
Sum of electronic and thermal Enthalpies -619.970296 Eh
Sum of electronic and thermal Free Energies -620.019736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2783 1.7145 0.0311 5.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2290 -64.4529 -84.5484 3.7884 -0.0019 0.0275

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