GENERAL INFO

Title: 000262119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O2
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: -850.128006258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4027 6.2501 -0.0049 6.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0410 -97.9920 -106.5976 4.3616 0.0007 0.0178

JOB |

Energies

Energy Value Units
SCF Done: -850.128011404 Eh
Zero-point correction 0.237910 Eh
Thermal correction to Energy 0.255296 Eh
Thermal correction to Enthalpy 0.256241 Eh
Thermal correction to Gibbs Free Energy 0.189870 Eh
Sum of electronic and zero-point Energies -849.890101 Eh
Sum of electronic and thermal Energies -849.872715 Eh
Sum of electronic and thermal Enthalpies -849.871771 Eh
Sum of electronic and thermal Free Energies -849.938141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4442 6.2407 0.0049 6.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7124 -97.8826 -106.5976 -3.7032 0.0024 -0.0129

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