GENERAL INFO

Title: 000266919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N5O3
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: -922.867790807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7612 4.4610 0.3938 6.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6644 -117.2167 -109.2113 2.6009 1.4477 -4.0437

JOB |

Energies

Energy Value Units
SCF Done: -922.867801978 Eh
Zero-point correction 0.199109 Eh
Thermal correction to Energy 0.215026 Eh
Thermal correction to Enthalpy 0.215970 Eh
Thermal correction to Gibbs Free Energy 0.153363 Eh
Sum of electronic and zero-point Energies -922.668693 Eh
Sum of electronic and thermal Energies -922.652776 Eh
Sum of electronic and thermal Enthalpies -922.651832 Eh
Sum of electronic and thermal Free Energies -922.714439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7517 -4.4556 -0.5417 6.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9525 -116.8074 -109.5424 -2.8226 -1.7288 -4.3515

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