GENERAL INFO

Title: 000239742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O
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: -776.138386802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1434 0.9228 -1.4440 2.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5199 -102.9862 -100.7923 6.2738 5.6747 -2.5619

JOB |

Energies

Energy Value Units
SCF Done: -776.138402519 Eh
Zero-point correction 0.259182 Eh
Thermal correction to Energy 0.274522 Eh
Thermal correction to Enthalpy 0.275466 Eh
Thermal correction to Gibbs Free Energy 0.215583 Eh
Sum of electronic and zero-point Energies -775.879221 Eh
Sum of electronic and thermal Energies -775.863880 Eh
Sum of electronic and thermal Enthalpies -775.862936 Eh
Sum of electronic and thermal Free Energies -775.922820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1099 -0.6356 1.6152 2.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2217 -104.6731 -99.8627 -6.5893 -4.0360 -1.7779

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