GENERAL INFO

Title: 000265628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N5O2
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: -847.584751551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4849 2.5740 -0.0005 9.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7365 -95.9609 -106.0523 1.2242 0.0043 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -847.584752712 Eh
Zero-point correction 0.192906 Eh
Thermal correction to Energy 0.207673 Eh
Thermal correction to Enthalpy 0.208617 Eh
Thermal correction to Gibbs Free Energy 0.148656 Eh
Sum of electronic and zero-point Energies -847.391847 Eh
Sum of electronic and thermal Energies -847.377080 Eh
Sum of electronic and thermal Enthalpies -847.376136 Eh
Sum of electronic and thermal Free Energies -847.436097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4890 -2.5589 0.0005 9.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3901 -95.9546 -106.0523 -1.0063 -0.0033 -0.0006

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