GENERAL INFO

Title: 000251889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N6O4
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: -1246.92728062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6815 1.1393 0.0931 10.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3154 -245.5028 -151.4943 10.1201 5.7474 -48.9371

JOB |

Energies

Energy Value Units
SCF Done: -1246.92727927 Eh
Zero-point correction 0.311034 Eh
Thermal correction to Energy 0.334741 Eh
Thermal correction to Enthalpy 0.335685 Eh
Thermal correction to Gibbs Free Energy 0.251959 Eh
Sum of electronic and zero-point Energies -1246.616246 Eh
Sum of electronic and thermal Energies -1246.592538 Eh
Sum of electronic and thermal Enthalpies -1246.591594 Eh
Sum of electronic and thermal Free Energies -1246.675320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1068 10.7424 0.0144 10.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.2941 -160.1319 -134.8606 0.2835 23.8294 0.1689

Report data Creative Commons License
This HTML file Creative Commons License