GENERAL INFO

Title: 000180603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1026.92520171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6561 -4.3981 -3.5628 6.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2338 -123.3853 -138.0772 14.3008 -10.1417 2.2105

JOB |

Energies

Energy Value Units
SCF Done: -1026.92517039 Eh
Zero-point correction 0.336420 Eh
Thermal correction to Energy 0.358635 Eh
Thermal correction to Enthalpy 0.359580 Eh
Thermal correction to Gibbs Free Energy 0.280292 Eh
Sum of electronic and zero-point Energies -1026.588751 Eh
Sum of electronic and thermal Energies -1026.566535 Eh
Sum of electronic and thermal Enthalpies -1026.565591 Eh
Sum of electronic and thermal Free Energies -1026.644879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8818 -4.5575 3.0915 6.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0996 -121.0797 -137.8773 -12.5709 -11.9278 1.1374

Report data Creative Commons License
This HTML file Creative Commons License