GENERAL INFO

Title: 000047510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 O 1
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: -722.074555819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2312 0.3150 4.6469 5.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8855 -89.1910 -94.6061 6.5053 -10.1397 -2.7558

JOB |

Energies

Energy Value Units
SCF Done: -722.074529140 Eh
Zero-point correction 0.260822 Eh
Thermal correction to Energy 0.277999 Eh
Thermal correction to Enthalpy 0.278943 Eh
Thermal correction to Gibbs Free Energy 0.215225 Eh
Sum of electronic and zero-point Energies -721.813707 Eh
Sum of electronic and thermal Energies -721.796530 Eh
Sum of electronic and thermal Enthalpies -721.795586 Eh
Sum of electronic and thermal Free Energies -721.859304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3317 -0.3314 -4.5965 5.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7666 -89.0025 -96.3007 -7.3174 -7.7370 1.1478

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