GENERAL INFO

Title: 000035087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4
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: -453.055309777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1416 0.9169 0.0698 3.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1453 -59.1988 -60.1503 -2.0791 -0.1806 0.1484

JOB |

Energies

Energy Value Units
SCF Done: -453.055306786 Eh
Zero-point correction 0.162288 Eh
Thermal correction to Energy 0.171756 Eh
Thermal correction to Enthalpy 0.172701 Eh
Thermal correction to Gibbs Free Energy 0.126233 Eh
Sum of electronic and zero-point Energies -452.893018 Eh
Sum of electronic and thermal Energies -452.883550 Eh
Sum of electronic and thermal Enthalpies -452.882606 Eh
Sum of electronic and thermal Free Energies -452.929074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1148 1.0041 0.0680 3.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7837 -59.4428 -60.1490 -2.2593 -0.1928 0.1451

Report data Creative Commons License
This HTML file Creative Commons License