GENERAL INFO

Title: 000185422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 4 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -795.086867117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4569 -4.6485 0.1641 13.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1559 -85.8511 -95.1611 -4.0587 -0.7283 0.6846

JOB |

Energies

Energy Value Units
SCF Done: -795.086841675 Eh
Zero-point correction 0.235748 Eh
Thermal correction to Energy 0.250843 Eh
Thermal correction to Enthalpy 0.251787 Eh
Thermal correction to Gibbs Free Energy 0.191965 Eh
Sum of electronic and zero-point Energies -794.851093 Eh
Sum of electronic and thermal Energies -794.835999 Eh
Sum of electronic and thermal Enthalpies -794.835054 Eh
Sum of electronic and thermal Free Energies -794.894877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7716 -5.6084 -0.0308 13.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2754 -86.1953 -95.1103 1.0505 -0.9080 -0.8312

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