GENERAL INFO

Title: 000097135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63782
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: -756.783048237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0281 0.1755 -0.0404 5.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8830 -97.5848 -93.2633 3.8564 -0.8220 1.2278

JOB |

Energies

Energy Value Units
SCF Done: -756.783025994 Eh
Zero-point correction 0.217944 Eh
Thermal correction to Energy 0.232708 Eh
Thermal correction to Enthalpy 0.233652 Eh
Thermal correction to Gibbs Free Energy 0.175583 Eh
Sum of electronic and zero-point Energies -756.565082 Eh
Sum of electronic and thermal Energies -756.550318 Eh
Sum of electronic and thermal Enthalpies -756.549374 Eh
Sum of electronic and thermal Free Energies -756.607443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0107 -0.4530 0.0023 5.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1167 -97.4826 -92.9393 4.3013 0.0212 -0.0076

Report data Creative Commons License
This HTML file Creative Commons License