GENERAL INFO

Title: 000186028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -795.986372024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6440 -2.9262 -1.5655 3.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6145 -96.5781 -87.7771 -3.8091 5.2538 7.5359

JOB |

Energies

Energy Value Units
SCF Done: -795.986335449 Eh
Zero-point correction 0.246008 Eh
Thermal correction to Energy 0.262005 Eh
Thermal correction to Enthalpy 0.262949 Eh
Thermal correction to Gibbs Free Energy 0.201686 Eh
Sum of electronic and zero-point Energies -795.740328 Eh
Sum of electronic and thermal Energies -795.724330 Eh
Sum of electronic and thermal Enthalpies -795.723386 Eh
Sum of electronic and thermal Free Energies -795.784650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8703 3.1964 0.0493 3.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1960 -89.7903 -94.0759 1.2090 -6.2891 8.3427

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