GENERAL INFO

Title: 000020874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 6 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: -831.490306431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2478 3.2619 -1.5606 6.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5637 -98.7984 -109.7455 -24.8766 -2.0478 6.8611

JOB |

Energies

Energy Value Units
SCF Done: -831.490300777 Eh
Zero-point correction 0.273091 Eh
Thermal correction to Energy 0.291699 Eh
Thermal correction to Enthalpy 0.292643 Eh
Thermal correction to Gibbs Free Energy 0.222789 Eh
Sum of electronic and zero-point Energies -831.217210 Eh
Sum of electronic and thermal Energies -831.198602 Eh
Sum of electronic and thermal Enthalpies -831.197658 Eh
Sum of electronic and thermal Free Energies -831.267512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3157 -3.3171 1.1633 6.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9290 -98.4006 -108.1052 24.3268 4.4824 6.0397

Report data Creative Commons License
This HTML file Creative Commons License