GENERAL INFO

Title: 000102161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 4 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: -988.909844570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2568 3.0805 2.0591 6.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3820 -103.2433 -125.9477 1.8808 4.8864 -0.1622

JOB |

Energies

Energy Value Units
SCF Done: -988.909754689 Eh
Zero-point correction 0.332363 Eh
Thermal correction to Energy 0.354716 Eh
Thermal correction to Enthalpy 0.355660 Eh
Thermal correction to Gibbs Free Energy 0.277363 Eh
Sum of electronic and zero-point Energies -988.577392 Eh
Sum of electronic and thermal Energies -988.555038 Eh
Sum of electronic and thermal Enthalpies -988.554094 Eh
Sum of electronic and thermal Free Energies -988.632391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7852 3.5212 -2.4637 6.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6596 -103.7686 -126.4641 -1.8697 3.7445 -0.1397

Report data Creative Commons License
This HTML file Creative Commons License