GENERAL INFO

Title: 000264938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167014
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: -922.778562800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2238 5.7028 -4.9473 11.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9130 -103.8129 -110.9739 32.2975 -27.6353 -3.6817

JOB |

Energies

Energy Value Units
SCF Done: -922.778560275 Eh
Zero-point correction 0.197731 Eh
Thermal correction to Energy 0.213816 Eh
Thermal correction to Enthalpy 0.214760 Eh
Thermal correction to Gibbs Free Energy 0.152489 Eh
Sum of electronic and zero-point Energies -922.580830 Eh
Sum of electronic and thermal Energies -922.564744 Eh
Sum of electronic and thermal Enthalpies -922.563800 Eh
Sum of electronic and thermal Free Energies -922.626072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0596 7.7458 0.0426 11.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7736 -101.5686 -111.4316 -42.0776 -0.0591 -0.0169

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