GENERAL INFO

Title: 000132048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 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: -867.371503070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8609 -0.0273 -0.5929 12.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0614 -105.6176 -109.3021 10.4134 -5.7547 -0.2646

JOB |

Energies

Energy Value Units
SCF Done: -867.371520681 Eh
Zero-point correction 0.252001 Eh
Thermal correction to Energy 0.269583 Eh
Thermal correction to Enthalpy 0.270528 Eh
Thermal correction to Gibbs Free Energy 0.204655 Eh
Sum of electronic and zero-point Energies -867.119520 Eh
Sum of electronic and thermal Energies -867.101937 Eh
Sum of electronic and thermal Enthalpies -867.100993 Eh
Sum of electronic and thermal Free Energies -867.166866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6703 -0.5327 2.2193 12.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7688 -108.5687 -105.9840 -7.4734 -7.9495 -0.8224

Report data Creative Commons License
This HTML file Creative Commons License