GENERAL INFO

Title: 000232307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N5O
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: -777.347445662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4667 0.0871 -7.9867 13.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6785 -89.2011 -100.6857 2.4122 -15.0894 -5.2936

JOB |

Energies

Energy Value Units
SCF Done: -777.347443360 Eh
Zero-point correction 0.279413 Eh
Thermal correction to Energy 0.296738 Eh
Thermal correction to Enthalpy 0.297682 Eh
Thermal correction to Gibbs Free Energy 0.232788 Eh
Sum of electronic and zero-point Energies -777.068030 Eh
Sum of electronic and thermal Energies -777.050706 Eh
Sum of electronic and thermal Enthalpies -777.049761 Eh
Sum of electronic and thermal Free Energies -777.114656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2703 0.3331 -8.2314 13.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7736 -89.1399 -102.0805 3.8346 -17.7208 -4.4501

Report data Creative Commons License
This HTML file Creative Commons License