GENERAL INFO

Title: 000297733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O2
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: -757.958448605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9411 0.2455 -0.5289 9.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8806 -105.7664 -92.9723 -11.8179 3.7502 3.4985

JOB |

Energies

Energy Value Units
SCF Done: -757.958447139 Eh
Zero-point correction 0.237131 Eh
Thermal correction to Energy 0.253911 Eh
Thermal correction to Enthalpy 0.254855 Eh
Thermal correction to Gibbs Free Energy 0.190820 Eh
Sum of electronic and zero-point Energies -757.721316 Eh
Sum of electronic and thermal Energies -757.704536 Eh
Sum of electronic and thermal Enthalpies -757.703592 Eh
Sum of electronic and thermal Free Energies -757.767627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8607 1.3123 -0.4621 9.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0996 -110.0610 -92.2679 -8.8593 -1.1429 -1.6572

Report data Creative Commons License
This HTML file Creative Commons License