GENERAL INFO

Title: 000145627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 O 6
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: -1251.24063448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1790 -1.8571 3.6178 5.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3231 -150.7171 -144.8479 11.3407 15.1549 -14.6764

JOB |

Energies

Energy Value Units
SCF Done: -1251.24070487 Eh
Zero-point correction 0.332710 Eh
Thermal correction to Energy 0.354994 Eh
Thermal correction to Enthalpy 0.355939 Eh
Thermal correction to Gibbs Free Energy 0.280335 Eh
Sum of electronic and zero-point Energies -1250.907994 Eh
Sum of electronic and thermal Energies -1250.885710 Eh
Sum of electronic and thermal Enthalpies -1250.884766 Eh
Sum of electronic and thermal Free Energies -1250.960370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3907 1.8183 -3.4410 5.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1184 -150.5961 -146.2848 -10.6103 -15.6336 -15.1850

Report data Creative Commons License
This HTML file Creative Commons License