GENERAL INFO

Title: 000170343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 O 3
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: -964.456833281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9133 10.0941 0.9056 15.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4940 -117.5877 -115.1579 20.5950 4.1867 2.0869

JOB |

Energies

Energy Value Units
SCF Done: -964.456802522 Eh
Zero-point correction 0.270407 Eh
Thermal correction to Energy 0.289513 Eh
Thermal correction to Enthalpy 0.290457 Eh
Thermal correction to Gibbs Free Energy 0.221404 Eh
Sum of electronic and zero-point Energies -964.186396 Eh
Sum of electronic and thermal Energies -964.167290 Eh
Sum of electronic and thermal Enthalpies -964.166346 Eh
Sum of electronic and thermal Free Energies -964.235398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2104 10.7414 1.8890 15.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5168 -122.5290 -114.6027 22.4892 7.2378 1.0564

Report data Creative Commons License
This HTML file Creative Commons License