GENERAL INFO

Title: 000148704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 5
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: -699.787177614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2968 -4.3183 1.9740 4.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8273 -93.7029 -97.1750 -3.6206 5.1586 -1.6345

JOB |

Energies

Energy Value Units
SCF Done: -699.787119290 Eh
Zero-point correction 0.232605 Eh
Thermal correction to Energy 0.246531 Eh
Thermal correction to Enthalpy 0.247475 Eh
Thermal correction to Gibbs Free Energy 0.190667 Eh
Sum of electronic and zero-point Energies -699.554515 Eh
Sum of electronic and thermal Energies -699.540589 Eh
Sum of electronic and thermal Enthalpies -699.539644 Eh
Sum of electronic and thermal Free Energies -699.596452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5408 4.4030 -1.5710 4.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5529 -93.7680 -97.5121 2.4912 -4.3056 -1.1334

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