GENERAL INFO

Title: 000100029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 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: -814.155832048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8180 0.6610 -0.5139 5.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1718 -123.9549 -116.7952 -1.1793 -5.1370 -11.9663

JOB |

Energies

Energy Value Units
SCF Done: -814.155849164 Eh
Zero-point correction 0.263159 Eh
Thermal correction to Energy 0.279606 Eh
Thermal correction to Enthalpy 0.280551 Eh
Thermal correction to Gibbs Free Energy 0.217185 Eh
Sum of electronic and zero-point Energies -813.892690 Eh
Sum of electronic and thermal Energies -813.876243 Eh
Sum of electronic and thermal Enthalpies -813.875299 Eh
Sum of electronic and thermal Free Energies -813.938665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6641 -1.4127 -0.6848 5.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1087 -128.2659 -107.8861 -16.5702 3.9062 -2.7475

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