GENERAL INFO

Title: 000189074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -774.967214858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2724 -4.2538 -5.4023 9.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8382 -100.8450 -99.3274 6.3236 11.2378 3.2477

JOB |

Energies

Energy Value Units
SCF Done: -774.967207549 Eh
Zero-point correction 0.236180 Eh
Thermal correction to Energy 0.251990 Eh
Thermal correction to Enthalpy 0.252935 Eh
Thermal correction to Gibbs Free Energy 0.192121 Eh
Sum of electronic and zero-point Energies -774.731027 Eh
Sum of electronic and thermal Energies -774.715217 Eh
Sum of electronic and thermal Enthalpies -774.714273 Eh
Sum of electronic and thermal Free Energies -774.775087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2212 6.9069 0.4719 9.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8586 -96.1345 -103.0131 -12.7212 -5.2974 2.1675

Report data Creative Commons License
This HTML file Creative Commons License