GENERAL INFO

Title: 000292742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O3
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: -948.437120528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1846 -1.5611 -1.1139 2.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9557 -117.8394 -110.3608 1.1897 3.9972 3.1049

JOB |

Energies

Energy Value Units
SCF Done: -948.437108877 Eh
Zero-point correction 0.281368 Eh
Thermal correction to Energy 0.301684 Eh
Thermal correction to Enthalpy 0.302628 Eh
Thermal correction to Gibbs Free Energy 0.232404 Eh
Sum of electronic and zero-point Energies -948.155741 Eh
Sum of electronic and thermal Energies -948.135425 Eh
Sum of electronic and thermal Enthalpies -948.134481 Eh
Sum of electronic and thermal Free Energies -948.204704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1728 -1.9210 -0.1951 2.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2596 -113.7888 -114.3974 2.6618 4.0412 4.6060

Report data Creative Commons License
This HTML file Creative Commons License