GENERAL INFO

Title: 000095031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 2
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: -756.790096619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4772 -0.4868 -0.1653 4.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5614 -99.3307 -91.2838 1.8342 -0.0499 -1.0006

JOB |

Energies

Energy Value Units
SCF Done: -756.790072338 Eh
Zero-point correction 0.216712 Eh
Thermal correction to Energy 0.232072 Eh
Thermal correction to Enthalpy 0.233017 Eh
Thermal correction to Gibbs Free Energy 0.173217 Eh
Sum of electronic and zero-point Energies -756.573361 Eh
Sum of electronic and thermal Energies -756.558000 Eh
Sum of electronic and thermal Enthalpies -756.557056 Eh
Sum of electronic and thermal Free Energies -756.616855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4377 0.7781 -0.1151 4.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2754 -99.6493 -91.1562 1.3037 0.5801 -0.3663

Report data Creative Commons License
This HTML file Creative Commons License